2-(1-cyclohexyl-4-{[2-(2-methylphenyl)pyrimidin-5-yl]methyl}piperazin-2-yl)ethan-1-ol

• ChemBase编号: 575128
• 分子式: C24H34N4O
• 平均质量: 394.55296
• 单一同位素质量: 394.27326173
• SMILES: N1(C(CN(Cc2cnc(nc2)c2c(C)cccc2)CC1)CCO)C1CCCCC1
• Canonical SMILES: OCCC1CN(CCN1C1CCCCC1)Cc1cnc(nc1)c1ccccc1C
• InChI: InChI=1S/C24H34N4O/c1-19-7-5-6-10-23(19)24-25-15-20(16-26-24)17-27-12-13-28(22(18-27)11-14-29)21-8-3-2-4-9-21/h5-7,10,15-16,21-22,29H,2-4,8-9,11-14,17-18H2,1H3
• InChIKey: YLVPWJHTZXDMCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-cyclohexyl-4-{[2-(2-methylphenyl)pyrimidin-5-yl]methyl}piperazin-2-yl)ethan-1-ol
• IUPAC传统名: 2-(1-cyclohexyl-4-{[2-(2-methylphenyl)pyrimidin-5-yl]methyl}piperazin-2-yl)ethanol
• 别名: 2-(1-cyclohexyl-4-{[2-(2-methylphenyl)-5-pyrimidinyl]methyl}-2-piperazinyl)ethanol

理论计算性质

JChem

• Acid pKa: 15.921745
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.41578797
• LogD (pH = 7.4): 1.9725822
• Log P: 3.7955143
• 摩尔折射率: 129.6095 cm^3
• 极化性: 46.764503 Å^3
• 极化表面积: 52.49 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: 5
• 质子供体: 1
• Log P: 3.78
• LOG S: -2.48
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 6