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

• ChemBase编号: 365514
• 分子式: C20H34N2O4
• 平均质量: 366.49496
• 单一同位素质量: 366.25185758
• SMILES: N1(C(CN(Cc2cc(c(c(c2)OC)O)OC)CC1)CCO)CCC(C)C
• Canonical SMILES: OCCC1CN(CCN1CCC(C)C)Cc1cc(OC)c(c(c1)OC)O
• InChI: InChI=1S/C20H34N2O4/c1-15(2)5-7-22-9-8-21(14-17(22)6-10-23)13-16-11-18(25-3)20(24)19(12-16)26-4/h11-12,15,17,23-24H,5-10,13-14H2,1-4H3
• InChIKey: AFKUUCOAHANQPY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.556112
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.0599238
• LogD (pH = 7.4): 0.48447594
• Log P: 1.6594137
• 摩尔折射率: 104.8082 cm^3
• 极化性: 41.00919 Å^3
• 极化表面积: 65.4 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: 6
• 质子供体: 2
• Log P: 2.94
• LOG S: -0.66
• 极化表面积: 65.4 Å^2
• 可自由旋转的化学键: 6