N-[2-(4-methyl-1H-imidazol-2-yl)ethyl]-6-oxo-1-{[3-(trifluoromethyl)phenyl]methyl}piperidine-3-carboxamide

• ChemBase编号: 678010
• 分子式: C20H23F3N4O2
• 平均质量: 408.4174296
• 单一同位素质量: 408.17731066
• SMILES: N1(C(=O)CCC(C1)C(=O)NCCc1nc(c[nH]1)C)Cc1cc(C(F)(F)F)ccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)Cc1cccc(c1)C(F)(F)F)NCCc1[nH]cc(n1)C
• InChI: InChI=1S/C20H23F3N4O2/c1-13-10-25-17(26-13)7-8-24-19(29)15-5-6-18(28)27(12-15)11-14-3-2-4-16(9-14)20(21,22)23/h2-4,9-10,15H,5-8,11-12H2,1H3,(H,24,29)(H,25,26)
• InChIKey: PYXZKAZMVXYVRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-methyl-1H-imidazol-2-yl)ethyl]-6-oxo-1-{[3-(trifluoromethyl)phenyl]methyl}piperidine-3-carboxamide
• IUPAC传统名: N-[2-(4-methyl-1H-imidazol-2-yl)ethyl]-6-oxo-1-{[3-(trifluoromethyl)phenyl]methyl}piperidine-3-carboxamide
• 别名: N-[2-(4-methyl-1H-imidazol-2-yl)ethyl]-6-oxo-1-[3-(trifluoromethyl)benzyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.899483
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.6775418
• LogD (pH = 7.4): 1.4944446
• Log P: 1.5338949
• 摩尔折射率: 101.332 cm^3
• 极化性: 37.88684 Å^3
• 极化表面积: 78.09 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: 3
• 质子供体: 2
• Log P: 1.36
• LOG S: -5.02
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 6