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N-{5H,6H,7H-cyclopenta[b]pyridin-3-ylmethyl}-3-(3-hydroxy-3-methylbutyl)benzamide

ChemBase ID: 420036
Molecular Formular: C21H26N2O2
Molecular Mass: 338.44334
Monoisotopic Mass: 338.19942808
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

Cite this record

CBID:420036 http://www.chembase.cn/molecule-420036.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-{5H,6H,7H-cyclopenta[b]pyridin-3-ylmethyl}-3-(3-hydroxy-3-methylbutyl)benzamide
IUPAC Traditional name
N-{5H,6H,7H-cyclopenta[b]pyridin-3-ylmethyl}-3-(3-hydroxy-3-methylbutyl)benzamide
Synonyms
N-(6,7-dihydro-5H-cyclopenta[b]pyridin-3-ylmethyl)-3-(3-hydroxy-3-methylbutyl)benzamide

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 14.83789  H Acceptors
H Donor LogD (pH = 5.5) 2.7174938 
LogD (pH = 7.4) 3.090964  Log P 3.0989962 
Molar Refractivity 100.1751 cm3 Polarizability 38.083447 Å3
Polar Surface Area 62.22 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.93  LOG S -2.87 
Polar Surface Area 62.22 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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