N-[2-(2-chlorophenyl)ethyl]-6-oxo-1-{[3-(trifluoromethyl)phenyl]methyl}piperidine-3-carboxamide

• ChemBase编号: 817620
• 分子式: C22H22ClF3N2O2
• 平均质量: 438.8704896
• 单一同位素质量: 438.13219029
• SMILES: N1(C(=O)CCC(C1)C(=O)NCCc1c(Cl)cccc1)Cc1cc(C(F)(F)F)ccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)Cc1cccc(c1)C(F)(F)F)NCCc1ccccc1Cl
• InChI: InChI=1S/C22H22ClF3N2O2/c23-19-7-2-1-5-16(19)10-11-27-21(30)17-8-9-20(29)28(14-17)13-15-4-3-6-18(12-15)22(24,25)26/h1-7,12,17H,8-11,13-14H2,(H,27,30)
• InChIKey: FBPQELGZQDQSII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-chlorophenyl)ethyl]-6-oxo-1-{[3-(trifluoromethyl)phenyl]methyl}piperidine-3-carboxamide
• IUPAC传统名: N-[2-(2-chlorophenyl)ethyl]-6-oxo-1-{[3-(trifluoromethyl)phenyl]methyl}piperidine-3-carboxamide
• 别名: N-[2-(2-chlorophenyl)ethyl]-6-oxo-1-[3-(trifluoromethyl)benzyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.6383095
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.1035213
• LogD (pH = 7.4): 4.1035213
• Log P: 4.1035213
• 摩尔折射率: 109.3191 cm^3
• 极化性: 41.128815 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.2
• LOG S: -5.97
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 6