N-[2-(3-chlorophenyl)ethyl]-1-[(4-chlorophenyl)methyl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 581949
• 分子式: C21H22Cl2N2O2
• 平均质量: 405.31758
• 单一同位素质量: 404.10583331
• SMILES: N1(C(=O)CCC(C1)C(=O)NCCc1cc(Cl)ccc1)Cc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)CN1CC(CCC1=O)C(=O)NCCc1cccc(c1)Cl
• InChI: InChI=1S/C21H22Cl2N2O2/c22-18-7-4-16(5-8-18)13-25-14-17(6-9-20(25)26)21(27)24-11-10-15-2-1-3-19(23)12-15/h1-5,7-8,12,17H,6,9-11,13-14H2,(H,24,27)
• InChIKey: RKTFGZADEHTVTK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.400609
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.8297176
• LogD (pH = 7.4): 3.8297176
• Log P: 3.8297176
• 摩尔折射率: 108.1502 cm^3
• 极化性: 41.922478 Å^3
• 极化表面积: 49.41 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: 2
• 质子供体: 1
• Log P: 4.03
• LOG S: -5.39
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 6