1-[(4-chlorophenyl)methyl]-6-oxo-N-{[4-(trifluoromethyl)phenyl]methyl}piperidine-3-carboxamide

• ChemBase编号: 505310
• 分子式: C21H20ClF3N2O2
• 平均质量: 424.8439096
• 单一同位素质量: 424.11654023
• SMILES: N1(C(=O)CCC(C(=O)NCc2ccc(C(F)(F)F)cc2)C1)Cc1ccc(Cl)cc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)Cc1ccc(cc1)Cl)NCc1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C21H20ClF3N2O2/c22-18-8-3-15(4-9-18)12-27-13-16(5-10-19(27)28)20(29)26-11-14-1-6-17(7-2-14)21(23,24)25/h1-4,6-9,16H,5,10-13H2,(H,26,29)
• InChIKey: RIUWKIPAQBXSNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-chlorophenyl)methyl]-6-oxo-N-{[4-(trifluoromethyl)phenyl]methyl}piperidine-3-carboxamide
• IUPAC传统名: 1-[(4-chlorophenyl)methyl]-6-oxo-N-{[4-(trifluoromethyl)phenyl]methyl}piperidine-3-carboxamide
• 别名: 1-(4-chlorobenzyl)-6-oxo-N-[4-(trifluoromethyl)benzyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.400083
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.81486
• LogD (pH = 7.4): 3.8148599
• Log P: 3.8148603
• 摩尔折射率: 104.5641 cm^3
• 极化性: 39.30301 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: 4.03
• LOG S: -5.58
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5