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

• ChemBase编号: 490662
• 分子式: C21H26ClN3O
• 平均质量: 371.90364
• 单一同位素质量: 371.17644015
• SMILES: C(=O)(N(CC1CN(CCc2ccc(Cl)cc2)CCC1)C)c1ccncc1
• Canonical SMILES: Clc1ccc(cc1)CCN1CCCC(C1)CN(C(=O)c1ccncc1)C
• InChI: InChI=1S/C21H26ClN3O/c1-24(21(26)19-8-11-23-12-9-19)15-18-3-2-13-25(16-18)14-10-17-4-6-20(22)7-5-17/h4-9,11-12,18H,2-3,10,13-16H2,1H3
• InChIKey: QOTWBHZEISEHBQ-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-methylpyridine-4-carboxamide
• IUPAC传统名: N-({1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl}methyl)-N-methylpyridine-4-carboxamide
• 别名: N-({1-[2-(4-chlorophenyl)ethyl]-3-piperidinyl}methyl)-N-methylisonicotinamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.036296275
• LogD (pH = 7.4): 1.5271888
• Log P: 3.1997085
• 摩尔折射率: 107.1156 cm^3
• 极化性: 41.008762 Å^3
• 极化表面积: 36.44 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: 0
• Log P: 2.82
• LOG S: -3.73
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 6