N,N-dimethyl-4-oxo-4-(3-{2-[2-(trifluoromethyl)phenyl]ethyl}piperidin-1-yl)butanamide

• ChemBase编号: 577178
• 分子式: C20H27F3N2O2
• 平均质量: 384.4357896
• 单一同位素质量: 384.20246277
• SMILES: C(c1c(CCC2CN(C(=O)CCC(=O)N(C)C)CCC2)cccc1)(F)(F)F
• Canonical SMILES: O=C(N(C)C)CCC(=O)N1CCCC(C1)CCc1ccccc1C(F)(F)F
• InChI: InChI=1S/C20H27F3N2O2/c1-24(2)18(26)11-12-19(27)25-13-5-6-15(14-25)9-10-16-7-3-4-8-17(16)20(21,22)23/h3-4,7-8,15H,5-6,9-14H2,1-2H3
• InChIKey: DFYKJWAUQNAFLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-4-oxo-4-(3-{2-[2-(trifluoromethyl)phenyl]ethyl}piperidin-1-yl)butanamide
• IUPAC传统名: N,N-dimethyl-4-oxo-4-(3-{2-[2-(trifluoromethyl)phenyl]ethyl}piperidin-1-yl)butanamide
• 别名: N,N-dimethyl-4-oxo-4-(3-{2-[2-(trifluoromethyl)phenyl]ethyl}-1-piperidinyl)butanamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.9984646
• LogD (pH = 7.4): 2.9984648
• Log P: 2.9984648
• 摩尔折射率: 98.6525 cm^3
• 极化性: 36.934296 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.6
• LOG S: -3.9
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 6