2-{3-[4-(trifluoromethyl)benzoyl]piperidin-1-yl}acetamide

• ChemBase编号: 676577
• 分子式: C15H17F3N2O2
• 平均质量: 314.3028896
• 单一同位素质量: 314.12421245
• SMILES: C(c1ccc(C(=O)C2CN(CC(=O)N)CCC2)cc1)(F)(F)F
• Canonical SMILES: NC(=O)CN1CCCC(C1)C(=O)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C15H17F3N2O2/c16-15(17,18)12-5-3-10(4-6-12)14(22)11-2-1-7-20(8-11)9-13(19)21/h3-6,11H,1-2,7-9H2,(H2,19,21)
• InChIKey: OAOYPFVXBNYDAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[4-(trifluoromethyl)benzoyl]piperidin-1-yl}acetamide
• IUPAC传统名: 2-{3-[4-(trifluoromethyl)benzoyl]piperidin-1-yl}acetamide
• 别名: 2-{3-[4-(trifluoromethyl)benzoyl]piperidin-1-yl}acetamide

理论计算性质

JChem

• Acid pKa: 15.649562
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6605121
• LogD (pH = 7.4): 1.6680888
• Log P: 1.7223158
• 摩尔折射率: 75.9136 cm^3
• 极化性: 28.254847 Å^3
• 极化表面积: 63.4 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: 3
• 质子供体: 1
• Log P: 2.06
• LOG S: -3.25
• 极化表面积: 63.4 Å^2
• 可自由旋转的化学键: 4