N-({1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl}methyl)-N,2-dimethyl-1H-1,3-benzodiazole-6-carboxamide

• ChemBase编号: 323140
• 分子式: C24H29ClN4O
• 平均质量: 424.96626
• 单一同位素质量: 424.20298925
• SMILES: n1c([nH]c2c1ccc(C(=O)N(CC1CN(CCc3ccc(Cl)cc3)CCC1)C)c2)C
• Canonical SMILES: Clc1ccc(cc1)CCN1CCCC(C1)CN(C(=O)c1ccc2c(c1)[nH]c(n2)C)C
• InChI: InChI=1S/C24H29ClN4O/c1-17-26-22-10-7-20(14-23(22)27-17)24(30)28(2)15-19-4-3-12-29(16-19)13-11-18-5-8-21(25)9-6-18/h5-10,14,19H,3-4,11-13,15-16H2,1-2H3,(H,26,27)
• InChIKey: VKXRIAOPWOHBPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl}methyl)-N,2-dimethyl-1H-1,3-benzodiazole-6-carboxamide
• IUPAC传统名: N-({1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl}methyl)-N,2-dimethyl-3H-1,3-benzodiazole-5-carboxamide
• 别名: N-({1-[2-(4-chlorophenyl)ethyl]-3-piperidinyl}methyl)-N,2-dimethyl-1H-benzimidazole-6-carboxamide

理论计算性质

JChem

• Acid pKa: 11.363962
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.01692017
• LogD (pH = 7.4): 2.1292348
• Log P: 3.8267038
• 摩尔折射率: 122.6237 cm^3
• 极化性: 47.996147 Å^3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.94
• LOG S: -5.73
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 6