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

• ChemBase ID: 732807
• Molecular Formular: C23H26ClN3O2
• Molecular Mass: 411.92444
• Monoisotopic Mass: 411.17135477
• SMILES: N1(C(=O)CCC1)c1cc(C(=O)NC2CN(Cc3ccc(Cl)cc3)CCC2)ccc1
• Canonical SMILES: Clc1ccc(cc1)CN1CCCC(C1)NC(=O)c1cccc(c1)N1CCCC1=O
• InChI: InChI=1S/C23H26ClN3O2/c24-19-10-8-17(9-11-19)15-26-12-2-5-20(16-26)25-23(29)18-4-1-6-21(14-18)27-13-3-7-22(27)28/h1,4,6,8-11,14,20H,2-3,5,7,12-13,15-16H2,(H,25,29)
• InChIKey: QWQWQAZGRVJQCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[(4-chlorophenyl)methyl]piperidin-3-yl}-3-(2-oxopyrrolidin-1-yl)benzamide
• IUPAC Traditional name: N-{1-[(4-chlorophenyl)methyl]piperidin-3-yl}-3-(2-oxopyrrolidin-1-yl)benzamide
• Synonyms: N-[1-(4-chlorobenzyl)-3-piperidinyl]-3-(2-oxo-1-pyrrolidinyl)benzamide

CALCULATED PROPERTIES

JChem

• Polarizability: 44.294033 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 14.744581
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5925395
• LogD (pH = 7.4): 3.0157404
• Log P: 3.1890683
• Molar Refractivity: 115.555 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 5
• H Acceptors: 3
• H Donor: 1
• Log P: 4.41
• LOG S: -5.17