Record Information
Version1.0
Creation date2010-04-08 22:09:37 UTC
Update date2018-05-28 23:30:13 UTC
Primary IDFDB011392
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameConhydrinone
DescriptionConhydrinone belongs to the class of organic compounds known as piperidines. Piperidines are compounds containing a piperidine ring, which is a saturated aliphatic six-member ring with one nitrogen atom and five carbon atoms. Based on a literature review very few articles have been published on Conhydrinone.
CAS Number97073-23-9
Structure
Thumb
Synonyms
SynonymSource
1'-OxoconiineHMDB
1-(2-Piperidinyl)-1-propanone, 9ciHMDB
2-PropanoylpiperidineHMDB
1-(2-Piperidinyl)-1-propanone, 9CIdb_source
Predicted Properties
PropertyValueSource
Water Solubility63.3 g/LALOGPS
logP0.94ALOGPS
logP1.38ChemAxon
logS-0.35ALOGPS
pKa (Strongest Acidic)17.96ChemAxon
pKa (Strongest Basic)8.64ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area29.1 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity40.84 m³·mol⁻¹ChemAxon
Polarizability16.64 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC8H15NO
IUPAC name1-(piperidin-2-yl)propan-1-one
InChI IdentifierInChI=1S/C8H15NO/c1-2-8(10)7-5-3-4-6-9-7/h7,9H,2-6H2,1H3
InChI KeyFDOBDBWYWMTMKT-UHFFFAOYSA-N
Isomeric SMILESCCC(=O)C1CCCCN1
Average Molecular Weight141.2108
Monoisotopic Molecular Weight141.115364107
Classification
Description Belongs to the class of organic compounds known as piperidines. Piperidines are compounds containing a piperidine ring, which is a saturated aliphatic six-member ring with one nitrogen atom and five carbon atoms.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPiperidines
Sub ClassNot Available
Direct ParentPiperidines
Alternative Parents
Substituents
  • Piperidine
  • Alpha-aminoketone
  • Ketone
  • Secondary aliphatic amine
  • Secondary amine
  • Azacycle
  • Organic nitrogen compound
  • Organopnictogen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxygen compound
  • Carbonyl group
  • Amine
  • Hydrocarbon derivative
  • Organic oxide
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Source:

Biological location:

Role

Biological role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 68.04%; H 10.71%; N 9.92%; O 11.33%DFC
Melting PointNot Available
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSConhydrinone, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-001i-9100000000-71e0723e377619d26663Spectrum
Predicted GC-MSConhydrinone, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSConhydrinone, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-1900000000-19a216f9a5579e9e40b9Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000x-9600000000-1ab174c460e2c377ce40Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-053r-9000000000-bc547335364ac836bf8cSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0900000000-2cd5e53e9867ec11f6e7Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-01ox-1900000000-c1b3d57b21508a9029f8Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-06zc-9200000000-1a0e53ecc4e489a46392Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0900000000-7e3c7c32fff2bd8cc955Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-08fu-8900000000-49b0ddf1ea22951f2b0bSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9100000000-d1372e409e8b10cc5a3fSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-3900000000-03bf31d09a0055b4112cSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0089-9400000000-d67af6749a715a621fc7Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a59-9000000000-02d3f0b757f736897e1dSpectrum
NMRNot Available
ChemSpider ID377025
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID426124
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB33364
CRC / DFC (Dictionary of Food Compounds) IDGNT31-Z:GNT31-Z
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference