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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

ChemBase ID: 340099
Molecular Formular: C21H30N4O2
Molecular Mass: 370.4885
Monoisotopic Mass: 370.23687622
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

Cite this record

CBID:340099 http://www.chembase.cn/molecule-340099.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
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
IUPAC Traditional name
1-(2-oxo-2-{4-[2-(pyrazol-1-yl)ethyl]piperidin-1-yl}ethyl)-3,4,5,6,7,8-hexahydroquinolin-2-one
Synonyms
1-(2-oxo-2-{4-[2-(1H-pyrazol-1-yl)ethyl]-1-piperidinyl}ethyl)-3,4,5,6,7,8-hexahydro-2(1H)-quinolinone

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 13825114 external link Add to cart
Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 17.297117  H Acceptors
H Donor LogD (pH = 5.5) 1.102895 
LogD (pH = 7.4) 1.1030296  Log P 1.1030313 
Molar Refractivity 116.8932 cm3 Polarizability 40.200813 Å3
Polar Surface Area 58.44 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.53  LOG S -4.07 
Polar Surface Area 58.44 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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