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

• ChemBase编号: 345697
• 分子式: C23H34N2O2
• 平均质量: 370.52826
• 单一同位素质量: 370.26202834
• SMILES: N1(C(CN(Cc2ccc(C#CC(O)(C)C)cc2)CC1)CCO)CC=C(C)C
• Canonical SMILES: OCCC1CN(CCN1CC=C(C)C)Cc1ccc(cc1)C#CC(O)(C)C
• InChI: InChI=1S/C23H34N2O2/c1-19(2)10-13-25-15-14-24(18-22(25)11-16-26)17-21-7-5-20(6-8-21)9-12-23(3,4)27/h5-8,10,22,26-27H,11,13-18H2,1-4H3
• InChIKey: USUCEBPIGBWLCO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.713281
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.11656236
• LogD (pH = 7.4): 1.8755558
• Log P: 2.956279
• 摩尔折射率: 112.1017 cm^3
• 极化性: 43.870575 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: 3.31
• LOG S: -3.04
• 极化表面积: 46.94 Å^2
• 可自由旋转的化学键: 8