2-(2-oxopiperidin-1-yl)-N-{[4-(trifluoromethyl)phenyl]methyl}acetamide

• ChemBase编号: 726315
• 分子式: C15H17F3N2O2
• 平均质量: 314.3028896
• 单一同位素质量: 314.12421245
• SMILES: N1(C(=O)CCCC1)CC(=O)NCc1ccc(C(F)(F)F)cc1
• Canonical SMILES: O=C(CN1CCCCC1=O)NCc1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C15H17F3N2O2/c16-15(17,18)12-6-4-11(5-7-12)9-19-13(21)10-20-8-2-1-3-14(20)22/h4-7H,1-3,8-10H2,(H,19,21)
• InChIKey: AROOQACNBPJXIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-oxopiperidin-1-yl)-N-{[4-(trifluoromethyl)phenyl]methyl}acetamide
• IUPAC传统名: 2-(2-oxopiperidin-1-yl)-N-{[4-(trifluoromethyl)phenyl]methyl}acetamide
• 别名: 2-(2-oxopiperidin-1-yl)-N-[4-(trifluoromethyl)benzyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.604418
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.5856738
• LogD (pH = 7.4): 1.5856736
• Log P: 1.5856738
• 摩尔折射率: 75.1454 cm^3
• 极化性: 27.915388 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.5
• LOG S: -2.77
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5