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

• ChemBase编号: 845676
• 分子式: C26H32N4O
• 平均质量: 416.55848
• 单一同位素质量: 416.25761166
• SMILES: N1(Cc2c(C)cccc2)C(CN(Cc2cnc(nc2)c2cc(ccc2)C)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccccc1C)Cc1cnc(nc1)c1cccc(c1)C
• InChI: InChI=1S/C26H32N4O/c1-20-6-5-9-23(14-20)26-27-15-22(16-28-26)17-29-11-12-30(25(19-29)10-13-31)18-24-8-4-3-7-21(24)2/h3-9,14-16,25,31H,10-13,17-19H2,1-2H3
• InChIKey: PHGLOOLLTQJPKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(2-methylphenyl)methyl]-4-{[2-(3-methylphenyl)pyrimidin-5-yl]methyl}piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(2-methylphenyl)methyl]-4-{[2-(3-methylphenyl)pyrimidin-5-yl]methyl}piperazin-2-yl}ethanol
• 别名: 2-(1-(2-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: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5185457
• LogD (pH = 7.4): 3.3081048
• Log P: 4.324661
• 摩尔折射率: 138.2491 cm^3
• 极化性: 49.66569 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: 4.37
• LOG S: -2.79
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 7