4-oxo-4-{3-[4-(trifluoromethyl)benzoyl]piperidin-1-yl}butanamide

• ChemBase编号: 374841
• 分子式: C17H19F3N2O3
• 平均质量: 356.3395696
• 单一同位素质量: 356.13477714
• SMILES: N1(C(=O)CCC(=O)N)CC(C(=O)c2ccc(C(F)(F)F)cc2)CCC1
• Canonical SMILES: NC(=O)CCC(=O)N1CCCC(C1)C(=O)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C17H19F3N2O3/c18-17(19,20)13-5-3-11(4-6-13)16(25)12-2-1-9-22(10-12)15(24)8-7-14(21)23/h3-6,12H,1-2,7-10H2,(H2,21,23)
• InChIKey: RLUBMGHBFXTQIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-oxo-4-{3-[4-(trifluoromethyl)benzoyl]piperidin-1-yl}butanamide
• IUPAC传统名: 4-oxo-4-{3-[4-(trifluoromethyl)benzoyl]piperidin-1-yl}butanamide
• 别名: 4-oxo-4-{3-[4-(trifluoromethyl)benzoyl]-1-piperidinyl}butanamide

理论计算性质

JChem

• Acid pKa: 15.762221
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2960895
• LogD (pH = 7.4): 1.2960895
• Log P: 1.2960895
• 摩尔折射率: 84.9935 cm^3
• 极化性: 31.689486 Å^3
• 极化表面积: 80.47 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: 1.98
• LOG S: -2.66
• 极化表面积: 80.47 Å^2
• 可自由旋转的化学键: 5