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

• ChemBase编号: 675294
• 分子式: C16H22F3NO
• 平均质量: 301.3471896
• 单一同位素质量: 301.16534899
• SMILES: C(c1cc(CCC2CN(CCC2)CCO)ccc1)(F)(F)F
• Canonical SMILES: OCCN1CCCC(C1)CCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C16H22F3NO/c17-16(18,19)15-5-1-3-13(11-15)6-7-14-4-2-8-20(12-14)9-10-21/h1,3,5,11,14,21H,2,4,6-10,12H2
• InChIKey: RHOYFGTVRGWADH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.593245
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.24919611
• LogD (pH = 7.4): 1.5853963
• Log P: 3.6161962
• 摩尔折射率: 78.1647 cm^3
• 极化性: 29.240253 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