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

• ChemBase编号: 575792
• 分子式: C16H22F3NO
• 平均质量: 301.3471896
• 单一同位素质量: 301.16534899
• SMILES: C(c1c(CCC2CN(CCC2)CCO)cccc1)(F)(F)F
• Canonical SMILES: OCCN1CCCC(C1)CCc1ccccc1C(F)(F)F
• InChI: InChI=1S/C16H22F3NO/c17-16(18,19)15-6-2-1-5-14(15)8-7-13-4-3-9-20(12-13)10-11-21/h1-2,5-6,13,21H,3-4,7-12H2
• InChIKey: IDMCMXOFSLMIIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-{2-[2-(trifluoromethyl)phenyl]ethyl}piperidin-1-yl)ethan-1-ol
• IUPAC传统名: 2-(3-{2-[2-(trifluoromethyl)phenyl]ethyl}piperidin-1-yl)ethanol
• 别名: 2-(3-{2-[2-(trifluoromethyl)phenyl]ethyl}-1-piperidinyl)ethanol

理论计算性质

JChem

• Acid pKa: 15.593244
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.2653325
• LogD (pH = 7.4): 1.6407831
• Log P: 3.6161962
• 摩尔折射率: 78.1647 cm^3
• 极化性: 29.241045 Å^3
• 极化表面积: 23.47 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: 4.1
• LOG S: -3.89
• 极化表面积: 23.47 Å^2
• 可自由旋转的化学键: 6