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1-(2-oxo-2-{4-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}ethyl)-1,2,3,4,5,6,7,8-octahydroquinolin-2-one
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ChemBase ID:
340099
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Molecular Formular:
C21H30N4O2
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Molecular Mass:
370.4885
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Monoisotopic Mass:
370.23687622
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SMILES and InChIs
SMILES:
N1(C2=C(CCC1=O)CCCC2)CC(=O)N1CCC(CC1)CCn1nccc1
Canonical SMILES:
O=C(N1CCC(CC1)CCn1cccn1)CN1C(=O)CCC2=C1CCCC2
InChI:
InChI=1S/C21H30N4O2/c26-20-7-6-18-4-1-2-5-19(18)25(20)16-21(27)23-13-8-17(9-14-23)10-15-24-12-3-11-22-24/h3,11-12,17H,1-2,4-10,13-16H2
InChIKey:
YPSNKVPRAUJXAS-UHFFFAOYSA-N
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Cite this record
CBID:340099 http://www.chembase.cn/molecule-340099.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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1-(2-oxo-2-{4-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}ethyl)-1,2,3,4,5,6,7,8-octahydroquinolin-2-one
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IUPAC Traditional name
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1-(2-oxo-2-{4-[2-(pyrazol-1-yl)ethyl]piperidin-1-yl}ethyl)-3,4,5,6,7,8-hexahydroquinolin-2-one
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Synonyms
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1-(2-oxo-2-{4-[2-(1H-pyrazol-1-yl)ethyl]-1-piperidinyl}ethyl)-3,4,5,6,7,8-hexahydro-2(1H)-quinolinone
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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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17.297117
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H Acceptors
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3
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H Donor
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0
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LogD (pH = 5.5)
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1.102895
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LogD (pH = 7.4)
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1.1030296
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Log P
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1.1030313
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Molar Refractivity
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116.8932 cm3
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Polarizability
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40.200813 Å3
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Polar Surface Area
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58.44 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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3
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H Donor
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0
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Log P
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2.53
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LOG S
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-4.07
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Polar Surface Area
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58.44 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