1.0 2010-04-08 22:05:16 UTC 2020-02-24 19:10:26 UTC FDB002169 Methylisopelletierine Alkaloid from pomegranate. Methylisopelletierine is found in fruits and pomegranate. a-N-Methylpelletierin-b-one Methylisopelletierine Methylpelletierine C9H17NO 155.2374 155.131014171 1-(1-methylpiperidin-2-yl)propan-2-one N-methylpelletierine 18747-42-7 CN1CCCCC1CC(C)=O InChI=1S/C9H17NO/c1-8(11)7-9-5-3-4-6-10(9)2/h9H,3-7H2,1-2H3 TYHJMEIBGDDCPA-UHFFFAOYSA-N 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. Piperidines Organic compounds Organoheterocyclic compounds Piperidines Aliphatic heteromonocyclic compounds Azacyclic compounds Beta-amino ketones Hydrocarbon derivatives Organic oxides Organopnictogen compounds Trialkylamines Aliphatic heteromonocyclic compound Amine Azacycle Beta-aminoketone Carbonyl group Hydrocarbon derivative Ketone Organic nitrogen compound Organic oxide Organic oxygen compound Organonitrogen compound Organooxygen compound Organopnictogen compound Piperidine Tertiary aliphatic amine Tertiary amine Piperidine alkaloids citraconoyl group logp 1.15 ALOGPS logs -0.17 ALOGPS solubility 1.06e+02 g/l ALOGPS logp 1.14 ChemAxon pka_strongest_acidic 18.52 ChemAxon pka_strongest_basic 9.11 ChemAxon iupac 1-(1-methylpiperidin-2-yl)propan-2-one ChemAxon average_mass 155.2374 ChemAxon mono_mass 155.131014171 ChemAxon smiles CN1CCCCC1CC(C)=O ChemAxon formula C9H17NO ChemAxon inchi InChI=1S/C9H17NO/c1-8(11)7-9-5-3-4-6-10(9)2/h9H,3-7H2,1-2H3 ChemAxon inchikey TYHJMEIBGDDCPA-UHFFFAOYSA-N ChemAxon polar_surface_area 20.31 ChemAxon refractivity 46.14 ChemAxon polarizability 18.32 ChemAxon rotatable_bond_count 2 ChemAxon acceptor_count 2 ChemAxon donor_count 0 ChemAxon physiological_charge 1 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 14129 Specdb::CMs 134776 Specdb::CMs 142510 Specdb::MsMs 10478 Specdb::MsMs 10479 Specdb::MsMs 10480 Specdb::MsMs 17150 Specdb::MsMs 17151 Specdb::MsMs 17152 Specdb::MsMs 2374458 Specdb::MsMs 2374459 Specdb::MsMs 2374460 Specdb::MsMs 2560344 Specdb::MsMs 2560345 Specdb::MsMs 2560346 Specdb::MsIr 3863 Specdb::MsIr 3864 Specdb::NmrOneD 161209 Specdb::NmrOneD 161210 Specdb::NmrOneD 161211 Specdb::NmrOneD 161212 Specdb::NmrOneD 161213 Specdb::NmrOneD 161214 Specdb::NmrOneD 161215 Specdb::NmrOneD 161216 Specdb::NmrOneD 161217 Specdb::NmrOneD 161218 Specdb::NmrOneD 161219 Specdb::NmrOneD 161220 Specdb::NmrOneD 161221 Specdb::NmrOneD 161222 Specdb::NmrOneD 161223 Specdb::NmrOneD 161224 Specdb::NmrOneD 161225 Specdb::NmrOneD 161226 Specdb::NmrOneD 161227 Specdb::NmrOneD 161228 HMDB30326 #<Reference:0x000055ce330945f0> Fruits Unknown generic Pomegranate Type 1 specific Punica granatum 22663