5-[(4-chlorophenyl)methyl]-5-{3-oxo-3-[3-(pyridine-3-carbonyl)piperidin-1-yl]propyl}pyrrolidin-2-one

• ChemBase ID: 364387
• Molecular Formular: C25H28ClN3O3
• Molecular Mass: 453.96112
• Monoisotopic Mass: 453.18191945
• SMILES: N1(C(=O)CCC2(NC(=O)CC2)Cc2ccc(Cl)cc2)CC(C(=O)c2cnccc2)CCC1
• Canonical SMILES: O=C1CCC(N1)(CCC(=O)N1CCCC(C1)C(=O)c1cccnc1)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C25H28ClN3O3/c26-21-7-5-18(6-8-21)15-25(11-9-22(30)28-25)12-10-23(31)29-14-2-4-20(17-29)24(32)19-3-1-13-27-16-19/h1,3,5-8,13,16,20H,2,4,9-12,14-15,17H2,(H,28,30)
• InChIKey: SYZQIDLEMRNDIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(4-chlorophenyl)methyl]-5-{3-oxo-3-[3-(pyridine-3-carbonyl)piperidin-1-yl]propyl}pyrrolidin-2-one
• IUPAC Traditional name: 5-[(4-chlorophenyl)methyl]-5-{3-oxo-3-[3-(pyridine-3-carbonyl)piperidin-1-yl]propyl}pyrrolidin-2-one
• Synonyms: 5-(4-chlorobenzyl)-5-{3-oxo-3-[3-(3-pyridinylcarbonyl)-1-piperidinyl]propyl}-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.407019
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.423225
• LogD (pH = 7.4): 2.4306607
• Log P: 2.430757
• Molar Refractivity: 123.0328 cm^3
• Polarizability: 47.697033 Å^3
• Polar Surface Area: 79.37 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.79
• LOG S: -3.44
• Polar Surface Area: 79.37 Å^2
• Rotatable Bonds: 7