2-(pyridin-3-yl)-1-(3-{2-[2-(trifluoromethyl)phenyl]ethyl}piperidin-1-yl)ethan-1-one

• ChemBase编号: 769106
• 分子式: C21H23F3N2O
• 平均质量: 376.4153296
• 单一同位素质量: 376.17624803
• SMILES: N1(C(=O)Cc2cnccc2)CC(CCc2c(C(F)(F)F)cccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)CCc1ccccc1C(F)(F)F)Cc1cccnc1
• InChI: InChI=1S/C21H23F3N2O/c22-21(23,24)19-8-2-1-7-18(19)10-9-16-6-4-12-26(15-16)20(27)13-17-5-3-11-25-14-17/h1-3,5,7-8,11,14,16H,4,6,9-10,12-13,15H2
• InChIKey: LCQLIRVWRXRHQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(pyridin-3-yl)-1-(3-{2-[2-(trifluoromethyl)phenyl]ethyl}piperidin-1-yl)ethan-1-one
• IUPAC传统名: 2-(pyridin-3-yl)-1-(3-{2-[2-(trifluoromethyl)phenyl]ethyl}piperidin-1-yl)ethanone
• 别名: 3-[2-oxo-2-(3-{2-[2-(trifluoromethyl)phenyl]ethyl}-1-piperidinyl)ethyl]pyridine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.0688257
• LogD (pH = 7.4): 4.148713
• Log P: 4.14986
• 摩尔折射率: 98.7086 cm^3
• 极化性: 36.97943 Å^3
• 极化表面积: 33.2 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: 0
• Log P: 3.99
• LOG S: -4.05
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 6