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

• ChemBase编号: 829856
• 分子式: C27H34N4O
• 平均质量: 430.58506
• 单一同位素质量: 430.27326173
• SMILES: N1(C(CN(Cc2cnc(c3c4c(ccc3)cccc4)nc2)CC1)CCO)C1CCCCC1
• Canonical SMILES: OCCC1CN(CCN1C1CCCCC1)Cc1cnc(nc1)c1cccc2c1cccc2
• InChI: InChI=1S/C27H34N4O/c32-16-13-24-20-30(14-15-31(24)23-9-2-1-3-10-23)19-21-17-28-27(29-18-21)26-12-6-8-22-7-4-5-11-25(22)26/h4-8,11-12,17-18,23-24,32H,1-3,9-10,13-16,19-20H2
• InChIKey: LDTYNCRAEFZYDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-cyclohexyl-4-{[2-(naphthalen-1-yl)pyrimidin-5-yl]methyl}piperazin-2-yl)ethan-1-ol
• IUPAC传统名: 2-(1-cyclohexyl-4-{[2-(naphthalen-1-yl)pyrimidin-5-yl]methyl}piperazin-2-yl)ethanol
• 别名: 2-(1-cyclohexyl-4-{[2-(1-naphthyl)-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): 0.9182857
• LogD (pH = 7.4): 2.4767017
• Log P: 4.2965775
• 摩尔折射率: 141.0185 cm^3
• 极化性: 52.577198 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: 4.75
• LOG S: -2.78
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 6