N-{[3-fluoro-5-(trifluoromethyl)phenyl]methyl}-1-(2-methoxyacetyl)piperidine-4-carboxamide

• ChemBase编号: 856767
• 分子式: C17H20F4N2O3
• 平均质量: 376.3459128
• 单一同位素质量: 376.14100539
• SMILES: C(c1cc(cc(c1)CNC(=O)C1CCN(C(=O)COC)CC1)F)(F)(F)F
• Canonical SMILES: COCC(=O)N1CCC(CC1)C(=O)NCc1cc(F)cc(c1)C(F)(F)F
• InChI: InChI=1S/C17H20F4N2O3/c1-26-10-15(24)23-4-2-12(3-5-23)16(25)22-9-11-6-13(17(19,20)21)8-14(18)7-11/h6-8,12H,2-5,9-10H2,1H3,(H,22,25)
• InChIKey: LSBNKOILDVYOGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-fluoro-5-(trifluoromethyl)phenyl]methyl}-1-(2-methoxyacetyl)piperidine-4-carboxamide
• IUPAC传统名: N-{[3-fluoro-5-(trifluoromethyl)phenyl]methyl}-1-(2-methoxyacetyl)piperidine-4-carboxamide
• 别名: N-[3-fluoro-5-(trifluoromethyl)benzyl]-1-(methoxyacetyl)piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.270964
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4778098
• LogD (pH = 7.4): 1.4778094
• Log P: 1.4778099
• 摩尔折射率: 86.6162 cm^3
• 极化性: 32.134422 Å^3
• 极化表面积: 58.64 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: 3
• 质子供体: 1
• Log P: 1.05
• LOG S: -2.84
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6