Mrv0541 02241208482D          

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M  END
> <DATABASE_ID>
CHEM032787

> <DATABASE_NAME>
chemdb

> <SMILES>
O=C(\C=C\C1C(C(\C=C\C(=O)N2CCCCC2)C1C1=CC=C2OCOC2=C1)C1=CC2=C(OCO2)C=C1)N1CCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C34H38N2O6/c37-31(35-15-3-1-4-16-35)13-9-25-33(23-7-11-27-29(19-23)41-21-39-27)26(10-14-32(38)36-17-5-2-6-18-36)34(25)24-8-12-28-30(20-24)42-22-40-28/h7-14,19-20,25-26,33-34H,1-6,15-18,21-22H2/b13-9+,14-10+

> <INCHI_KEY>
WXSSVJXPONXCFP-UTLPMFLDSA-N

> <FORMULA>
C34H38N2O6

> <MOLECULAR_WEIGHT>
570.6753

> <EXACT_MASS>
570.272986958

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
64.0252240102765

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
5.04

> <JCHEM_LOGP>
4.555415334000001

> <ALOGPS_LOGS>
-5.47

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
3.058553277791244

> <JCHEM_POLAR_SURFACE_AREA>
77.54

> <JCHEM_REFRACTIVITY>
159.7588

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.92e-03 g/l

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

> <JCHEM_VEBER_RULE>
0

> <NAME>
Dipiperamide A

> <SYNONYMS>
Dipiperamide B

$$$$