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

• ChemBase编号: 408079
• 分子式: C20H23ClN4O2
• 平均质量: 386.87522
• 单一同位素质量: 386.15095368
• SMILES: N1(C(=O)CCC(C(=O)N(Cc2nccnc2)C)C1)CCc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)CCN1CC(CCC1=O)C(=O)N(Cc1cnccn1)C
• InChI: InChI=1S/C20H23ClN4O2/c1-24(14-18-12-22-9-10-23-18)20(27)16-4-7-19(26)25(13-16)11-8-15-2-5-17(21)6-3-15/h2-3,5-6,9-10,12,16H,4,7-8,11,13-14H2,1H3
• InChIKey: YPDAHHLKNYWMPL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.095473
• LogD (pH = 7.4): 1.095476
• Log P: 1.095476
• 摩尔折射率: 103.4061 cm^3
• 极化性: 40.114914 Å^3
• 极化表面积: 66.4 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: 4
• 质子供体: 0
• Log P: 1.25
• LOG S: -2.44
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 6