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N-(2H-1,3-benzodioxol-5-ylmethyl)-5-(1-cyclopentyl-4-hydroxypiperidin-4-yl)-1-benzofuran-2-carboxamide
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ChemBase ID:
340320
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Molecular Formular:
C27H30N2O5
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Molecular Mass:
462.5375
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Monoisotopic Mass:
462.21547207
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SMILES and InChIs
SMILES:
c1(oc2c(c1)cc(C1(CCN(CC1)C1CCCC1)O)cc2)C(=O)NCc1cc2c(OCO2)cc1
Canonical SMILES:
O=C(c1cc2c(o1)ccc(c2)C1(O)CCN(CC1)C1CCCC1)NCc1ccc2c(c1)OCO2
InChI:
InChI=1S/C27H30N2O5/c30-26(28-16-18-5-7-23-24(13-18)33-17-32-23)25-15-19-14-20(6-8-22(19)34-25)27(31)9-11-29(12-10-27)21-3-1-2-4-21/h5-8,13-15,21,31H,1-4,9-12,16-17H2,(H,28,30)
InChIKey:
JDOHHEANQLRDTL-UHFFFAOYSA-N
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Cite this record
CBID:340320 http://www.chembase.cn/molecule-340320.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N-(2H-1,3-benzodioxol-5-ylmethyl)-5-(1-cyclopentyl-4-hydroxypiperidin-4-yl)-1-benzofuran-2-carboxamide
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IUPAC Traditional name
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N-(2H-1,3-benzodioxol-5-ylmethyl)-5-(1-cyclopentyl-4-hydroxypiperidin-4-yl)-1-benzofuran-2-carboxamide
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Synonyms
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N-(1,3-benzodioxol-5-ylmethyl)-5-(1-cyclopentyl-4-hydroxy-4-piperidinyl)-1-benzofuran-2-carboxamide
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
Acid pKa
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13.80865
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H Acceptors
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5
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H Donor
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2
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LogD (pH = 5.5)
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-0.36149275
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LogD (pH = 7.4)
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0.9564786
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Log P
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3.0123203
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Molar Refractivity
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127.701 cm3
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Polarizability
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50.5392 Å3
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Polar Surface Area
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84.17 Å2
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Rotatable Bonds
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5
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Lipinski's Rule of Five
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true
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H Acceptors
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6
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H Donor
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2
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Log P
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3.17
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LOG S
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-5.68
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Polar Surface Area
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84.17 Å2
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Rotatable Bonds
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5
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent