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

• ChemBase编号: 413562
• 分子式: C23H36N2O2
• 平均质量: 372.54414
• 单一同位素质量: 372.2776784
• 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/C23H36N2O2/c1-22(2,3)18-25-14-13-24(17-21(25)11-15-26)16-20-8-6-19(7-9-20)10-12-23(4,5)27/h6-9,21,26-27H,11,13-18H2,1-5H3
• InChIKey: CUJJEJIKUSSUIX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.713286
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.011651336
• LogD (pH = 7.4): 1.602183
• Log P: 3.217337
• 摩尔折射率: 111.1258 cm^3
• 极化性: 44.10751 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: 3.46
• LOG S: -3.09
• 极化表面积: 46.94 Å^2
• 可自由旋转的化学键: 8