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5-[(4-chlorophenyl)methyl]-5-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]pyrrolidin-2-one

ChemBase ID: 341581
Molecular Formular: C20H27ClN2O2
Molecular Mass: 362.89358
Monoisotopic Mass: 362.17610579
SMILES and InChIs

SMILES:
N1(C(=O)CCC2(NC(=O)CC2)Cc2ccc(Cl)cc2)C(C)CCCC1
Canonical SMILES:
O=C1CCC(N1)(CCC(=O)N1CCCCC1C)Cc1ccc(cc1)Cl
InChI:
InChI=1S/C20H27ClN2O2/c1-15-4-2-3-13-23(15)19(25)10-12-20(11-9-18(24)22-20)14-16-5-7-17(21)8-6-16/h5-8,15H,2-4,9-14H2,1H3,(H,22,24)
InChIKey:
FXAXTZSPQZQSOM-UHFFFAOYSA-N

Cite this record

CBID:341581 http://www.chembase.cn/molecule-341581.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-[(4-chlorophenyl)methyl]-5-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]pyrrolidin-2-one
IUPAC Traditional name
5-[(4-chlorophenyl)methyl]-5-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]pyrrolidin-2-one
Synonyms
5-(4-chlorobenzyl)-5-[3-(2-methyl-1-piperidinyl)-3-oxopropyl]-2-pyrrolidinone

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)
Polarizability 38.936348 Å3 Polar Surface Area 49.41 Å2
Rotatable Bonds Lipinski's Rule of Five true 
Acid pKa 13.7949705  H Acceptors
H Donor LogD (pH = 5.5) 2.9321127 
LogD (pH = 7.4) 2.9321132  Log P 2.9321134 
Molar Refractivity 99.7055 cm3
Polar Surface Area 49.41 Å2 Rotatable Bonds
H Acceptors H Donor
Log P 3.08  LOG S -3.48 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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