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

• ChemBase编号: 719914
• 分子式: C24H36N2O2
• 平均质量: 384.55484
• 单一同位素质量: 384.2776784
• SMILES: N1(C(CN(CC1)Cc1ccc(C#CC(O)(C)C)cc1)CCO)C1CCCCC1
• Canonical SMILES: OCCC1CN(CCN1C1CCCCC1)Cc1ccc(cc1)C#CC(O)(C)C
• InChI: InChI=1S/C24H36N2O2/c1-24(2,28)14-12-20-8-10-21(11-9-20)18-25-15-16-26(23(19-25)13-17-27)22-6-4-3-5-7-22/h8-11,22-23,27-28H,3-7,13,15-19H2,1-2H3
• InChIKey: IVTUZADYGBIAHW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.713303
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.020694127
• LogD (pH = 7.4): 1.3433596
• Log P: 3.3943033
• 摩尔折射率: 113.9977 cm^3
• 极化性: 45.2172 Å^3
• 极化表面积: 46.94 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: 4
• 质子供体: 2
• Log P: 3.45
• LOG S: -3.69
• 极化表面积: 46.94 Å^2
• 可自由旋转的化学键: 7