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

• ChemBase编号: 588667
• 分子式: C27H34N4O2
• 平均质量: 446.58446
• 单一同位素质量: 446.26817635
• SMILES: N1(C(CN(Cc2cnc(nc2)c2cc(ccc2)C)CC1)CCO)Cc1cc(c(cc1)OC)C
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(c(c1)C)OC)Cc1cnc(nc1)c1cccc(c1)C
• InChI: InChI=1S/C27H34N4O2/c1-20-5-4-6-24(13-20)27-28-15-23(16-29-27)17-30-10-11-31(25(19-30)9-12-32)18-22-7-8-26(33-3)21(2)14-22/h4-8,13-16,25,32H,9-12,17-19H2,1-3H3
• InChIKey: PWGUSUZCRGVPAY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.921743
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.7076287
• LogD (pH = 7.4): 3.4742548
• Log P: 4.1285763
• 摩尔折射率: 144.7123 cm^3
• 极化性: 52.15646 Å^3
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.34
• LOG S: -3.08
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 7