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

• ChemBase编号: 427314
• 分子式: C20H20ClFN2O2
• 平均质量: 374.8364032
• 单一同位素质量: 374.11973379
• SMILES: N1(C(=O)CCC(C(=O)NCc2c(F)cccc2)C1)Cc1ccc(Cl)cc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)Cc1ccc(cc1)Cl)NCc1ccccc1F
• InChI: InChI=1S/C20H20ClFN2O2/c21-17-8-5-14(6-9-17)12-24-13-16(7-10-19(24)25)20(26)23-11-15-3-1-2-4-18(15)22/h1-6,8-9,16H,7,10-13H2,(H,23,26)
• InChIKey: LMBKOFFXSSRWDL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.15871
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.0797136
• LogD (pH = 7.4): 3.0797136
• Log P: 3.0797138
• 摩尔折射率: 98.8068 cm^3
• 极化性: 37.889603 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: 3.29
• LOG S: -4.33
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5