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

• ChemBase编号: 468443
• 分子式: C21H24ClN3O2
• 平均质量: 385.88716
• 单一同位素质量: 385.1557047
• SMILES: N1(C(=O)CCC(C(=O)N(Cc2ncccc2)C)C1)CCc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)CCN1CC(CCC1=O)C(=O)N(Cc1ccccn1)C
• InChI: InChI=1S/C21H24ClN3O2/c1-24(15-19-4-2-3-12-23-19)21(27)17-7-10-20(26)25(14-17)13-11-16-5-8-18(22)9-6-16/h2-6,8-9,12,17H,7,10-11,13-15H2,1H3
• InChIKey: NOXBVIIPOMRFPH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.295449
• LogD (pH = 7.4): 2.3129208
• Log P: 2.3131485
• 摩尔折射率: 105.563 cm^3
• 极化性: 40.991997 Å^3
• 极化表面积: 53.51 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: 2.21
• LOG S: -3.35
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 6