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

• ChemBase编号: 792056
• 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(Cc2cnccc2)C)C1)CCc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)CCN1CC(CCC1=O)C(=O)N(Cc1cccnc1)C
• InChI: InChI=1S/C21H24ClN3O2/c1-24(14-17-3-2-11-23-13-17)21(27)18-6-9-20(26)25(15-18)12-10-16-4-7-19(22)8-5-16/h2-5,7-8,11,13,18H,6,9-10,12,14-15H2,1H3
• InChIKey: WZWOSYWAWKQXEN-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-3-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: 1-[2-(4-chlorophenyl)ethyl]-N-methyl-6-oxo-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide
• 别名: 1-[2-(4-chlorophenyl)ethyl]-N-methyl-6-oxo-N-(3-pyridinylmethyl)-3-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.159391
• LogD (pH = 7.4): 2.2306669
• Log P: 2.2316766
• 摩尔折射率: 106.0852 cm^3
• 极化性: 40.991154 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: -3.21
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 6