4-(4-{[3-(2-hydroxyethyl)-4-[(2-methylphenyl)methyl]piperazin-1-yl]methyl}phenyl)-2-methylbut-3-yn-2-ol

• ChemBase编号: 449644
• 分子式: C26H34N2O2
• 平均质量: 406.56036
• 单一同位素质量: 406.26202834
• SMILES: N1(Cc2c(C)cccc2)C(CN(Cc2ccc(C#CC(O)(C)C)cc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccccc1C)Cc1ccc(cc1)C#CC(O)(C)C
• InChI: InChI=1S/C26H34N2O2/c1-21-6-4-5-7-24(21)19-28-16-15-27(20-25(28)13-17-29)18-23-10-8-22(9-11-23)12-14-26(2,3)30/h4-11,25,29-30H,13,15-20H2,1-3H3
• InChIKey: PKDAXWZGQVIBFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-{[3-(2-hydroxyethyl)-4-[(2-methylphenyl)methyl]piperazin-1-yl]methyl}phenyl)-2-methylbut-3-yn-2-ol
• IUPAC传统名: 4-(4-{[3-(2-hydroxyethyl)-4-[(2-methylphenyl)methyl]piperazin-1-yl]methyl}phenyl)-2-methylbut-3-yn-2-ol
• 别名: 4-(4-{[3-(2-hydroxyethyl)-4-(2-methylbenzyl)-1-piperazinyl]methyl}phenyl)-2-methyl-3-butyn-2-ol

理论计算性质

JChem

• Acid pKa: 13.713282
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.84633696
• LogD (pH = 7.4): 2.5680766
• Log P: 3.8329275
• 摩尔折射率: 122.6373 cm^3
• 极化性: 48.113358 Å^3
• 极化表面积: 46.94 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: 4
• 质子供体: 2
• Log P: 3.75
• LOG S: -3.23
• 极化表面积: 46.94 Å^2
• 可自由旋转的化学键: 8