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: 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

NAMES AND DATABASE IDS

Names

• 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

CALCULATED PROPERTIES

JChem

• Polarizability: 38.936348 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 13.7949705
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.9321127
• LogD (pH = 7.4): 2.9321132
• Log P: 2.9321134
• Molar Refractivity: 99.7055 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 5
• H Acceptors: 2
• H Donor: 1
• Log P: 3.08
• LOG S: -3.48