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

• ChemBase编号: 570250
• 分子式: C23H26ClN3O2
• 平均质量: 411.92444
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: 1-(4-chlorophenyl)-N-{[1-(2-methylpyridine-3-carbonyl)piperidin-3-yl]methyl}cyclopropane-1-carboxamide
• IUPAC传统名: 1-(4-chlorophenyl)-N-{[1-(2-methylpyridine-3-carbonyl)piperidin-3-yl]methyl}cyclopropane-1-carboxamide
• 别名: 1-(4-chlorophenyl)-N-({1-[(2-methyl-3-pyridinyl)carbonyl]-3-piperidinyl}methyl)cyclopropanecarboxamide

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 14.692693
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7461865
• LogD (pH = 7.4): 2.7901838
• Log P: 2.790777
• 摩尔折射率: 113.7092 cm^3
• 极化性: 43.657806 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 5

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.24
• LOG S: -5.93
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 5