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

• ChemBase编号: 598497
• 分子式: C22H34N2O2
• 平均质量: 358.51756
• 单一同位素质量: 358.26202834
• SMILES: N1(C(CN(Cc2ccc(C#CC(O)(C)C)cc2)CC1)CCO)CC(C)C
• Canonical SMILES: OCCC1CN(CCN1CC(C)C)Cc1ccc(cc1)C#CC(O)(C)C
• InChI: InChI=1S/C22H34N2O2/c1-18(2)15-24-13-12-23(17-21(24)10-14-25)16-20-7-5-19(6-8-20)9-11-22(3,4)26/h5-8,18,21,25-26H,10,12-17H2,1-4H3
• InChIKey: GWJWKHBCSBIDAQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.71329
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.42960194
• LogD (pH = 7.4): 1.0903524
• Log P: 2.8393362
• 摩尔折射率: 106.7277 cm^3
• 极化性: 42.262474 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: 3.06
• LOG S: -2.5
• 极化表面积: 46.94 Å^2
• 可自由旋转的化学键: 7