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

• ChemBase编号: 389237
• 分子式: C21H21ClF2N2O2
• 平均质量: 406.8534464
• 单一同位素质量: 406.12596204
• SMILES: N1(C(=O)CCC(C(=O)NCc2c(F)cccc2F)C1)CCc1ccc(Cl)cc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCc1ccc(cc1)Cl)NCc1c(F)cccc1F
• InChI: InChI=1S/C21H21ClF2N2O2/c22-16-7-4-14(5-8-16)10-11-26-13-15(6-9-20(26)27)21(28)25-12-17-18(23)2-1-3-19(17)24/h1-5,7-8,15H,6,9-13H2,(H,25,28)
• InChIKey: WIEIKUYEKPHUAO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.832351
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.5110767
• LogD (pH = 7.4): 3.5110767
• Log P: 3.511077
• 摩尔折射率: 103.7782 cm^3
• 极化性: 39.452442 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: 3.81
• LOG S: -4.95
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 6