2-{1-cyclohexyl-4-[6-(trifluoromethyl)pyridin-2-yl]piperazin-2-yl}ethan-1-ol

• ChemBase编号: 320816
• 分子式: C18H26F3N3O
• 平均质量: 357.4137496
• 单一同位素质量: 357.20279713
• SMILES: N1(c2nc(C(F)(F)F)ccc2)CC(N(CC1)C1CCCCC1)CCO
• Canonical SMILES: OCCC1CN(CCN1C1CCCCC1)c1cccc(n1)C(F)(F)F
• InChI: InChI=1S/C18H26F3N3O/c19-18(20,21)16-7-4-8-17(22-16)23-10-11-24(15(13-23)9-12-25)14-5-2-1-3-6-14/h4,7-8,14-15,25H,1-3,5-6,9-13H2
• InChIKey: MGEXGBZTUWZENK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.921724
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.68655443
• LogD (pH = 7.4): 2.3480237
• Log P: 3.7977884
• 摩尔折射率: 92.1371 cm^3
• 极化性: 34.402355 Å^3
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.09
• LOG S: -4.29
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 5