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

• ChemBase编号: 857660
• 分子式: C28H30N4O
• 平均质量: 438.564
• 单一同位素质量: 438.2419616
• SMILES: N1(C(CN(Cc2cnc(c3c4c(ccc3)cccc4)nc2)CC1)CCO)Cc1ccccc1
• Canonical SMILES: OCCC1CN(CCN1Cc1ccccc1)Cc1cnc(nc1)c1cccc2c1cccc2
• InChI: InChI=1S/C28H30N4O/c33-16-13-25-21-31(14-15-32(25)20-22-7-2-1-3-8-22)19-23-17-29-28(30-18-23)27-12-6-10-24-9-4-5-11-26(24)27/h1-12,17-18,25,33H,13-16,19-21H2
• InChIKey: IBAIJXUUIMOQMS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.921743
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6970499
• LogD (pH = 7.4): 3.4867632
• Log P: 4.325917
• 摩尔折射率: 144.6169 cm^3
• 极化性: 53.724384 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: 4.59
• LOG S: -2.66
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 7