N-[(2-chloro-6-fluorophenyl)methyl]-1-(cyclohexylmethyl)-6-oxopiperidine-3-carboxamide

• ChemBase编号: 734965
• 分子式: C20H26ClFN2O2
• 平均质量: 380.8840432
• 单一同位素质量: 380.16668398
• SMILES: N1(C(=O)CCC(C(=O)NCc2c(F)cccc2Cl)C1)CC1CCCCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CC1CCCCC1)NCc1c(F)cccc1Cl
• InChI: InChI=1S/C20H26ClFN2O2/c21-17-7-4-8-18(22)16(17)11-23-20(26)15-9-10-19(25)24(13-15)12-14-5-2-1-3-6-14/h4,7-8,14-15H,1-3,5-6,9-13H2,(H,23,26)
• InChIKey: NIKXHCLSVLZCCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-chloro-6-fluorophenyl)methyl]-1-(cyclohexylmethyl)-6-oxopiperidine-3-carboxamide
• IUPAC传统名: N-[(2-chloro-6-fluorophenyl)methyl]-1-(cyclohexylmethyl)-6-oxopiperidine-3-carboxamide
• 别名: N-(2-chloro-6-fluorobenzyl)-1-(cyclohexylmethyl)-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.282925
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.4695237
• LogD (pH = 7.4): 3.469524
• Log P: 3.469524
• 摩尔折射率: 99.9392 cm^3
• 极化性: 38.64469 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.22
• LOG S: -4.39
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5