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

• ChemBase编号: 381896
• 分子式: C20H24F3N3O
• 平均质量: 379.4192696
• 单一同位素质量: 379.18714706
• SMILES: N1(c2cc(C(F)(F)F)ccn2)CC(N(CC1)CCc1ccccc1)CCO
• Canonical SMILES: OCCC1CN(CCN1CCc1ccccc1)c1nccc(c1)C(F)(F)F
• InChI: InChI=1S/C20H24F3N3O/c21-20(22,23)17-6-9-24-19(14-17)26-12-11-25(18(15-26)8-13-27)10-7-16-4-2-1-3-5-16/h1-6,9,14,18,27H,7-8,10-13,15H2
• InChIKey: HBIPXHPXLNAGNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(2-phenylethyl)-4-[4-(trifluoromethyl)pyridin-2-yl]piperazin-2-yl]ethan-1-ol
• IUPAC传统名: 2-[1-(2-phenylethyl)-4-[4-(trifluoromethyl)pyridin-2-yl]piperazin-2-yl]ethanol
• 别名: 2-{1-(2-phenylethyl)-4-[4-(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): 0.92902356
• LogD (pH = 7.4): 2.7860847
• Log P: 3.625802
• 摩尔折射率: 100.8625 cm^3
• 极化性: 37.224865 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: 3.58
• LOG S: -4.02
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 7