2-[1-(2-phenylethyl)-4-[6-(trifluoromethyl)pyridin-2-yl]piperazin-2-yl]ethan-1-ol

• ChemBase编号: 444656
• 分子式: C20H24F3N3O
• 平均质量: 379.4192696
• 单一同位素质量: 379.18714706
• SMILES: N1(c2nc(C(F)(F)F)ccc2)CC(N(CC1)CCc1ccccc1)CCO
• Canonical SMILES: OCCC1CN(CCN1CCc1ccccc1)c1cccc(n1)C(F)(F)F
• InChI: InChI=1S/C20H24F3N3O/c21-20(22,23)18-7-4-8-19(24-18)26-13-12-25(17(15-26)10-14-27)11-9-16-5-2-1-3-6-16/h1-8,17,27H,9-15H2
• InChIKey: IGPKWRDETKPSOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(2-phenylethyl)-4-[6-(trifluoromethyl)pyridin-2-yl]piperazin-2-yl]ethan-1-ol
• IUPAC传统名: 2-[1-(2-phenylethyl)-4-[6-(trifluoromethyl)pyridin-2-yl]piperazin-2-yl]ethanol
• 别名: 2-{1-(2-phenylethyl)-4-[6-(trifluoromethyl)-2-pyridinyl]-2-piperazinyl}ethanol

理论计算性质

JChem

• Acid pKa: 15.92174
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3642887
• LogD (pH = 7.4): 3.138437
• Log P: 4.0116525
• 摩尔折射率: 100.4905 cm^3
• 极化性: 37.22904 Å^3
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.98
• LOG S: -4.36
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 7