2-(4-{[4-(2,2-dimethylpropyl)-3-(2-hydroxyethyl)piperazin-1-yl]methyl}phenoxy)ethan-1-ol

• ChemBase编号: 452719
• 分子式: C20H34N2O3
• 平均质量: 350.49556
• 单一同位素质量: 350.25694296
• SMILES: N1(C(CN(Cc2ccc(cc2)OCCO)CC1)CCO)CC(C)(C)C
• Canonical SMILES: OCCC1CN(CCN1CC(C)(C)C)Cc1ccc(cc1)OCCO
• InChI: InChI=1S/C20H34N2O3/c1-20(2,3)16-22-10-9-21(15-18(22)8-11-23)14-17-4-6-19(7-5-17)25-13-12-24/h4-7,18,23-24H,8-16H2,1-3H3
• InChIKey: QYYZHQIOJFWTIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[4-(2,2-dimethylpropyl)-3-(2-hydroxyethyl)piperazin-1-yl]methyl}phenoxy)ethan-1-ol
• IUPAC传统名: 2-(4-{[4-(2,2-dimethylpropyl)-3-(2-hydroxyethyl)piperazin-1-yl]methyl}phenoxy)ethanol
• 别名: 2-{1-(2,2-dimethylpropyl)-4-[4-(2-hydroxyethoxy)benzyl]-2-piperazinyl}ethanol

理论计算性质

JChem

• Acid pKa: 15.04091
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.23765
• LogD (pH = 7.4): 0.35454968
• Log P: 1.9659177
• 摩尔折射率: 102.3765 cm^3
• 极化性: 40.34757 Å^3
• 极化表面积: 56.17 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.99
• LOG S: -0.97
• 极化表面积: 56.17 Å^2
• 可自由旋转的化学键: 9