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

• ChemBase编号: 340214
• 分子式: C17H22F3NO2
• 平均质量: 329.3572896
• 单一同位素质量: 329.16026361
• SMILES: C(c1c(CCC2CN(C(=O)COC)CCC2)cccc1)(F)(F)F
• Canonical SMILES: COCC(=O)N1CCCC(C1)CCc1ccccc1C(F)(F)F
• InChI: InChI=1S/C17H22F3NO2/c1-23-12-16(22)21-10-4-5-13(11-21)8-9-14-6-2-3-7-15(14)17(18,19)20/h2-3,6-7,13H,4-5,8-12H2,1H3
• InChIKey: SRVNEJOMCPZPJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-1-(3-{2-[2-(trifluoromethyl)phenyl]ethyl}piperidin-1-yl)ethan-1-one
• IUPAC传统名: 2-methoxy-1-(3-{2-[2-(trifluoromethyl)phenyl]ethyl}piperidin-1-yl)ethanone
• 别名: 1-(methoxyacetyl)-3-{2-[2-(trifluoromethyl)phenyl]ethyl}piperidine

理论计算性质

JChem

• Acid pKa: 19.834637
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.359071
• LogD (pH = 7.4): 3.359071
• Log P: 3.359071
• 摩尔折射率: 82.597 cm^3
• 极化性: 30.910748 Å^3
• 极化表面积: 29.54 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: 3.65
• LOG S: -3.24
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 4