1-[2-(4-chlorophenyl)ethyl]-N-methyl-6-oxo-N-[2-(pyridin-2-yl)ethyl]piperidine-3-carboxamide

• ChemBase编号: 588011
• 分子式: C22H26ClN3O2
• 平均质量: 399.91374
• 单一同位素质量: 399.17135477
• SMILES: N1(C(=O)CCC(C(=O)N(CCc2ncccc2)C)C1)CCc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)CCN1CC(CCC1=O)C(=O)N(CCc1ccccn1)C
• InChI: InChI=1S/C22H26ClN3O2/c1-25(14-12-20-4-2-3-13-24-20)22(28)18-7-10-21(27)26(16-18)15-11-17-5-8-19(23)9-6-17/h2-6,8-9,13,18H,7,10-12,14-16H2,1H3
• InChIKey: ZAQNWYVDXTZLGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-chlorophenyl)ethyl]-N-methyl-6-oxo-N-[2-(pyridin-2-yl)ethyl]piperidine-3-carboxamide
• IUPAC传统名: 1-[2-(4-chlorophenyl)ethyl]-N-methyl-6-oxo-N-[2-(pyridin-2-yl)ethyl]piperidine-3-carboxamide
• 别名: 1-[2-(4-chlorophenyl)ethyl]-N-methyl-6-oxo-N-[2-(2-pyridinyl)ethyl]-3-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5061877
• LogD (pH = 7.4): 2.5495768
• Log P: 2.5501611
• 摩尔折射率: 110.2624 cm^3
• 极化性: 42.8326 Å^3
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.58
• LOG S: -4.0
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 7