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

• ChemBase编号: 665400
• 分子式: C17H22F3NO
• 平均质量: 313.3578896
• 单一同位素质量: 313.16534899
• SMILES: C(c1c(CCC2CN(C(=O)CC)CCC2)cccc1)(F)(F)F
• Canonical SMILES: CCC(=O)N1CCCC(C1)CCc1ccccc1C(F)(F)F
• InChI: InChI=1S/C17H22F3NO/c1-2-16(22)21-11-5-6-13(12-21)9-10-14-7-3-4-8-15(14)17(18,19)20/h3-4,7-8,13H,2,5-6,9-12H2,1H3
• InChIKey: JEYAPLGRDCXROK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 4.2337284
• LogD (pH = 7.4): 4.2337284
• Log P: 4.2337284
• 摩尔折射率: 80.7705 cm^3
• 极化性: 30.160856 Å^3
• 极化表面积: 20.31 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 1
• 质子供体: 0
• Log P: 3.86
• LOG S: -4.36
• 极化表面积: 20.31 Å^2
• 可自由旋转的化学键: 3