2-(3-{2-[2-(trifluoromethyl)phenyl]ethyl}piperidin-1-yl)acetamide

• ChemBase编号: 644068
• 分子式: C16H21F3N2O
• 平均质量: 314.3459496
• 单一同位素质量: 314.16059796
• SMILES: C(c1c(CCC2CN(CC(=O)N)CCC2)cccc1)(F)(F)F
• Canonical SMILES: NC(=O)CN1CCCC(C1)CCc1ccccc1C(F)(F)F
• InChI: InChI=1S/C16H21F3N2O/c17-16(18,19)14-6-2-1-5-13(14)8-7-12-4-3-9-21(10-12)11-15(20)22/h1-2,5-6,12H,3-4,7-11H2,(H2,20,22)
• InChIKey: ALMLXPIKPNFSOJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.320419
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.5323609
• LogD (pH = 7.4): 2.293808
• Log P: 2.9773388
• 摩尔折射率: 79.7792 cm^3
• 极化性: 29.86661 Å^3
• 极化表面积: 46.33 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: 2
• 质子供体: 1
• Log P: 3.05
• LOG S: -4.1
• 极化表面积: 46.33 Å^2
• 可自由旋转的化学键: 6