1-(4-chlorophenyl)-N-{[1-(2-methylpyridine-3-carbonyl)piperidin-3-yl]methyl}cyclopropane-1-carboxamide

• ChemBase ID: 570250
• Molecular Formular: C23H26ClN3O2
• Molecular Mass: 411.92444
• Monoisotopic Mass: 411.17135477
• SMILES: C1(CC1)(C(=O)NCC1CN(C(=O)c2c(nccc2)C)CCC1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)C1(CC1)C(=O)NCC1CCCN(C1)C(=O)c1cccnc1C
• InChI: InChI=1S/C23H26ClN3O2/c1-16-20(5-2-12-25-16)21(28)27-13-3-4-17(15-27)14-26-22(29)23(10-11-23)18-6-8-19(24)9-7-18/h2,5-9,12,17H,3-4,10-11,13-15H2,1H3,(H,26,29)
• InChIKey: WCHOQJXGFAIAGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-chlorophenyl)-N-{[1-(2-methylpyridine-3-carbonyl)piperidin-3-yl]methyl}cyclopropane-1-carboxamide
• IUPAC Traditional name: 1-(4-chlorophenyl)-N-{[1-(2-methylpyridine-3-carbonyl)piperidin-3-yl]methyl}cyclopropane-1-carboxamide
• Synonyms: 1-(4-chlorophenyl)-N-({1-[(2-methyl-3-pyridinyl)carbonyl]-3-piperidinyl}methyl)cyclopropanecarboxamide

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 14.692693
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7461865
• LogD (pH = 7.4): 2.7901838
• Log P: 2.790777
• Molar Refractivity: 113.7092 cm^3
• Polarizability: 43.657806 Å^3
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 5

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.24
• LOG S: -5.93
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 5