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

• ChemBase编号: 535076
• 分子式: C18H26F3NO2
• 平均质量: 345.3997496
• 单一同位素质量: 345.19156374
• SMILES: C(c1cc(CCC2CN(CCC2)CCOCCO)ccc1)(F)(F)F
• Canonical SMILES: OCCOCCN1CCCC(C1)CCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C18H26F3NO2/c19-18(20,21)17-5-1-3-15(13-17)6-7-16-4-2-8-22(14-16)9-11-24-12-10-23/h1,3,5,13,16,23H,2,4,6-12,14H2
• InChIKey: OKDFFLWXXZECTG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.121228
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.25175086
• LogD (pH = 7.4): 1.6946349
• Log P: 3.5692208
• 摩尔折射率: 89.2082 cm^3
• 极化性: 33.633244 Å^3
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.39
• LOG S: -3.61
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 9