N-[2-(4-chlorophenyl)ethyl]-1-methyl-N-(pyridin-4-ylmethyl)piperidine-4-carboxamide

• ChemBase编号: 785951
• 分子式: C21H26ClN3O
• 平均质量: 371.90364
• 单一同位素质量: 371.17644015
• SMILES: C(=O)(N(Cc1ccncc1)CCc1ccc(Cl)cc1)C1CCN(CC1)C
• Canonical SMILES: CN1CCC(CC1)C(=O)N(Cc1ccncc1)CCc1ccc(cc1)Cl
• InChI: InChI=1S/C21H26ClN3O/c1-24-13-9-19(10-14-24)21(26)25(16-18-6-11-23-12-7-18)15-8-17-2-4-20(22)5-3-17/h2-7,11-12,19H,8-10,13-16H2,1H3
• InChIKey: WIPUQWWZWTWIDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-chlorophenyl)ethyl]-1-methyl-N-(pyridin-4-ylmethyl)piperidine-4-carboxamide
• IUPAC传统名: N-[2-(4-chlorophenyl)ethyl]-1-methyl-N-(pyridin-4-ylmethyl)piperidine-4-carboxamide
• 别名: N-[2-(4-chlorophenyl)ethyl]-1-methyl-N-(pyridin-4-ylmethyl)piperidine-4-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.16402923
• LogD (pH = 7.4): 1.6221448
• Log P: 3.0276694
• 摩尔折射率: 106.6137 cm^3
• 极化性: 41.301624 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: 2.95
• LOG S: -3.13
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 6