2-{[4-(2,2-dimethylpropyl)-3-(2-hydroxyethyl)piperazin-1-yl]methyl}-6-ethoxyphenol

• ChemBase编号: 398902
• 分子式: C20H34N2O3
• 平均质量: 350.49556
• 单一同位素质量: 350.25694296
• SMILES: N1(C(CN(Cc2c(c(OCC)ccc2)O)CC1)CCO)CC(C)(C)C
• Canonical SMILES: OCCC1CN(CCN1CC(C)(C)C)Cc1cccc(c1O)OCC
• InChI: InChI=1S/C20H34N2O3/c1-5-25-18-8-6-7-16(19(18)24)13-21-10-11-22(15-20(2,3)4)17(14-21)9-12-23/h6-8,17,23-24H,5,9-15H2,1-4H3
• InChIKey: CRBZFPMBVSHDDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[4-(2,2-dimethylpropyl)-3-(2-hydroxyethyl)piperazin-1-yl]methyl}-6-ethoxyphenol
• IUPAC传统名: 2-{[4-(2,2-dimethylpropyl)-3-(2-hydroxyethyl)piperazin-1-yl]methyl}-6-ethoxyphenol
• 别名: 2-{[4-(2,2-dimethylpropyl)-3-(2-hydroxyethyl)-1-piperazinyl]methyl}-6-ethoxyphenol

理论计算性质

JChem

• Acid pKa: 9.457576
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.45420498
• LogD (pH = 7.4): 1.1640618
• Log P: 2.1910598
• 摩尔折射率: 102.8137 cm^3
• 极化性: 40.33359 Å^3
• 极化表面积: 56.17 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: 5
• 质子供体: 2
• Log P: 3.51
• LOG S: -1.51
• 极化表面积: 56.17 Å^2
• 可自由旋转的化学键: 6