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

• ChemBase编号: 330250
• 分子式: C27H34N4O2
• 平均质量: 446.58446
• 单一同位素质量: 446.26817635
• SMILES: N1(Cc2c(OCC)cccc2)C(CN(Cc2cnc(nc2)c2c(C)cccc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccccc1OCC)Cc1cnc(nc1)c1ccccc1C
• InChI: InChI=1S/C27H34N4O2/c1-3-33-26-11-7-5-9-23(26)19-31-14-13-30(20-24(31)12-15-32)18-22-16-28-27(29-17-22)25-10-6-4-8-21(25)2/h4-11,16-17,24,32H,3,12-15,18-20H2,1-2H3
• InChIKey: FMRSUABDOZDQOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(2-ethoxyphenyl)methyl]-4-{[2-(2-methylphenyl)pyrimidin-5-yl]methyl}piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(2-ethoxyphenyl)methyl]-4-{[2-(2-methylphenyl)pyrimidin-5-yl]methyl}piperazin-2-yl}ethanol
• 别名: 2-(1-(2-ethoxybenzyl)-4-{[2-(2-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): 1.7953343
• LogD (pH = 7.4): 3.5052748
• Log P: 3.9785538
• 摩尔折射率: 144.4197 cm^3
• 极化性: 52.234882 Å^3
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.07
• LOG S: -2.19
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 7