2-[1-(cyclohexylmethyl)-4-{[2-(3-methylphenyl)pyrimidin-5-yl]methyl}piperazin-2-yl]ethan-1-ol

• ChemBase编号: 712805
• 分子式: C25H36N4O
• 平均质量: 408.57954
• 单一同位素质量: 408.28891179
• SMILES: N1(C(CN(Cc2cnc(nc2)c2cc(ccc2)C)CC1)CCO)CC1CCCCC1
• Canonical SMILES: OCCC1CN(CCN1CC1CCCCC1)Cc1cnc(nc1)c1cccc(c1)C
• InChI: InChI=1S/C25H36N4O/c1-20-6-5-9-23(14-20)25-26-15-22(16-27-25)17-28-11-12-29(24(19-28)10-13-30)18-21-7-3-2-4-8-21/h5-6,9,14-16,21,24,30H,2-4,7-8,10-13,17-19H2,1H3
• InChIKey: QXTPQLJPPBBABF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(cyclohexylmethyl)-4-{[2-(3-methylphenyl)pyrimidin-5-yl]methyl}piperazin-2-yl]ethan-1-ol
• IUPAC传统名: 2-[1-(cyclohexylmethyl)-4-{[2-(3-methylphenyl)pyrimidin-5-yl]methyl}piperazin-2-yl]ethanol
• 别名: 2-(1-(cyclohexylmethyl)-4-{[2-(3-methylphenyl)-5-pyrimidinyl]methyl}-2-piperazinyl)ethanol

理论计算性质

JChem

• Acid pKa: 15.921761
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.73564345
• LogD (pH = 7.4): 2.2948833
• Log P: 4.1131897
• 摩尔折射率: 134.3403 cm^3
• 极化性: 48.610188 Å^3
• 极化表面积: 52.49 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: 5
• 质子供体: 1
• Log P: 4.79
• LOG S: -3.02
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 7