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

• ChemBase编号: 516257
• 分子式: C19H25F3N2O2
• 平均质量: 370.4092096
• 单一同位素质量: 370.18681271
• SMILES: C(=O)(N1CC(CCc2c(C(F)(F)F)cccc2)CCC1)C(=O)NC(C)C
• Canonical SMILES: CC(NC(=O)C(=O)N1CCCC(C1)CCc1ccccc1C(F)(F)F)C
• InChI: InChI=1S/C19H25F3N2O2/c1-13(2)23-17(25)18(26)24-11-5-6-14(12-24)9-10-15-7-3-4-8-16(15)19(20,21)22/h3-4,7-8,13-14H,5-6,9-12H2,1-2H3,(H,23,25)
• InChIKey: INGHLQYVBKQLRE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.353643
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.682903
• LogD (pH = 7.4): 3.6828988
• Log P: 3.682903
• 摩尔折射率: 93.8248 cm^3
• 极化性: 35.112442 Å^3
• 极化表面积: 49.41 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: 3.36
• LOG S: -4.77
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 6