Mrv0541 02241219082D          

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M  END
> <DATABASE_ID>
FDB020287

> <DATABASE_NAME>
foodb

> <SMILES>
O=C(\C=C\C1C(\C=C\C2=CC3=C(OCO3)C=C2)C(\C=C\C2=CC3=C(OCO3)C=C2)C1C(=O)N1CCCCC1)N1CCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C36H40N2O6/c39-34(37-17-3-1-4-18-37)16-13-29-27(11-7-25-9-14-30-32(21-25)43-23-41-30)28(35(29)36(40)38-19-5-2-6-20-38)12-8-26-10-15-31-33(22-26)44-24-42-31/h7-16,21-22,27-29,35H,1-6,17-20,23-24H2/b11-7+,12-8+,16-13+

> <INCHI_KEY>
ZWDCRRZEPLDPMM-DSBBEBOLSA-N

> <FORMULA>
C36H40N2O6

> <MOLECULAR_WEIGHT>
596.7126

> <EXACT_MASS>
596.288637022

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
67.62333235016435

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-3-{2,3-bis[(E)-2-(2H-1,3-benzodioxol-5-yl)ethenyl]-4-(piperidine-1-carbonyl)cyclobutyl}-1-(piperidin-1-yl)prop-2-en-1-one

> <ALOGPS_LOGP>
5.06

> <JCHEM_LOGP>
5.144253043000002

> <ALOGPS_LOGS>
-5.68

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
2.766836678910175

> <JCHEM_POLAR_SURFACE_AREA>
77.54000000000002

> <JCHEM_REFRACTIVITY>
170.12659999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.24e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-3-{2,3-bis[(E)-2-(2H-1,3-benzodioxol-5-yl)ethenyl]-4-(piperidine-1-carbonyl)cyclobutyl}-1-(piperidin-1-yl)prop-2-en-1-one

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB020287

> <GENERIC_NAME>
Dipiperamide D

$$$$