2-{1-[(4-methylphenyl)methyl]-4-[3-(trifluoromethyl)pyridin-2-yl]piperazin-2-yl}ethan-1-ol

• ChemBase编号: 731859
• 分子式: C20H24F3N3O
• 平均质量: 379.4192696
• 单一同位素质量: 379.18714706
• SMILES: c1(N2CC(N(Cc3ccc(cc3)C)CC2)CCO)c(C(F)(F)F)cccn1
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(cc1)C)c1ncccc1C(F)(F)F
• InChI: InChI=1S/C20H24F3N3O/c1-15-4-6-16(7-5-15)13-25-10-11-26(14-17(25)8-12-27)19-18(20(21,22)23)3-2-9-24-19/h2-7,9,17,27H,8,10-14H2,1H3
• InChIKey: AHOHYXHPWFMQRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(4-methylphenyl)methyl]-4-[3-(trifluoromethyl)pyridin-2-yl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(4-methylphenyl)methyl]-4-[3-(trifluoromethyl)pyridin-2-yl]piperazin-2-yl}ethanol
• 别名: 2-{1-(4-methylbenzyl)-4-[3-(trifluoromethyl)-2-pyridinyl]-2-piperazinyl}ethanol

理论计算性质

JChem

• Acid pKa: 15.921722
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5855639
• LogD (pH = 7.4): 3.329847
• Log P: 3.850562
• 摩尔折射率: 101.1487 cm^3
• 极化性: 37.223583 Å^3
• 极化表面积: 39.6 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: 3
• 质子供体: 1
• Log P: 3.96
• LOG S: -4.34
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 6