1-[(4-chlorophenyl)methyl]-N-[(3-fluoro-4-methylphenyl)methyl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 616067
• 分子式: C21H22ClFN2O2
• 平均质量: 388.8629832
• 单一同位素质量: 388.13538385
• SMILES: N1(C(=O)CCC(C(=O)NCc2cc(c(cc2)C)F)C1)Cc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)CN1CC(CCC1=O)C(=O)NCc1ccc(c(c1)F)C
• InChI: InChI=1S/C21H22ClFN2O2/c1-14-2-3-16(10-19(14)23)11-24-21(27)17-6-9-20(26)25(13-17)12-15-4-7-18(22)8-5-15/h2-5,7-8,10,17H,6,9,11-13H2,1H3,(H,24,27)
• InChIKey: LTXGXFVJIIHTMG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.257287
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.593135
• LogD (pH = 7.4): 3.593135
• Log P: 3.593135
• 摩尔折射率: 103.848 cm^3
• 极化性: 39.650513 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: 3.79
• LOG S: -4.94
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5