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N-{5H,6H,7H-cyclopenta[b]pyridin-3-ylmethyl}-3-(3-hydroxy-3-methylbutyl)benzamide
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ChemBase ID:
420036
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Molecular Formular:
C21H26N2O2
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Molecular Mass:
338.44334
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Monoisotopic Mass:
338.19942808
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SMILES and InChIs
SMILES:
C(=O)(NCc1cc2c(nc1)CCC2)c1cc(CCC(O)(C)C)ccc1
Canonical SMILES:
O=C(c1cccc(c1)CCC(O)(C)C)NCc1cnc2c(c1)CCC2
InChI:
InChI=1S/C21H26N2O2/c1-21(2,25)10-9-15-5-3-7-18(11-15)20(24)23-14-16-12-17-6-4-8-19(17)22-13-16/h3,5,7,11-13,25H,4,6,8-10,14H2,1-2H3,(H,23,24)
InChIKey:
SGNBDYYHZAQJMA-UHFFFAOYSA-N
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Cite this record
CBID:420036 http://www.chembase.cn/molecule-420036.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N-{5H,6H,7H-cyclopenta[b]pyridin-3-ylmethyl}-3-(3-hydroxy-3-methylbutyl)benzamide
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IUPAC Traditional name
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N-{5H,6H,7H-cyclopenta[b]pyridin-3-ylmethyl}-3-(3-hydroxy-3-methylbutyl)benzamide
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Synonyms
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N-(6,7-dihydro-5H-cyclopenta[b]pyridin-3-ylmethyl)-3-(3-hydroxy-3-methylbutyl)benzamide
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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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14.83789
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H Acceptors
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3
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H Donor
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2
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LogD (pH = 5.5)
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2.7174938
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LogD (pH = 7.4)
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3.090964
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Log P
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3.0989962
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Molar Refractivity
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100.1751 cm3
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Polarizability
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38.083447 Å3
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Polar Surface Area
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62.22 Å2
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Rotatable Bonds
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6
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Lipinski's Rule of Five
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true
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H Acceptors
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3
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H Donor
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2
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Log P
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2.93
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LOG S
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-2.87
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Polar Surface Area
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62.22 Å2
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Rotatable Bonds
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6
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent