N-{[4-(2-oxopyrrolidin-1-yl)phenyl]methyl}-3-(piperidin-3-yl)benzamide

• ChemBase ID: 665027
• Molecular Formular: C23H27N3O2
• Molecular Mass: 377.47938
• Monoisotopic Mass: 377.21032712
• SMILES: N1(C(=O)CCC1)c1ccc(CNC(=O)c2cc(C3CNCCC3)ccc2)cc1
• Canonical SMILES: O=C(c1cccc(c1)C1CCCNC1)NCc1ccc(cc1)N1CCCC1=O
• InChI: InChI=1S/C23H27N3O2/c27-22-7-3-13-26(22)21-10-8-17(9-11-21)15-25-23(28)19-5-1-4-18(14-19)20-6-2-12-24-16-20/h1,4-5,8-11,14,20,24H,2-3,6-7,12-13,15-16H2,(H,25,28)
• InChIKey: FHBHFVOCAPZAQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[4-(2-oxopyrrolidin-1-yl)phenyl]methyl}-3-(piperidin-3-yl)benzamide
• IUPAC Traditional name: N-{[4-(2-oxopyrrolidin-1-yl)phenyl]methyl}-3-(piperidin-3-yl)benzamide
• Synonyms: N-[4-(2-oxopyrrolidin-1-yl)benzyl]-3-piperidin-3-ylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.98708
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.93230486
• LogD (pH = 7.4): -0.18995053
• Log P: 2.2838333
• Molar Refractivity: 110.8639 cm^3
• Polarizability: 42.351933 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.45
• LOG S: -4.04
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 5