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

• ChemBase编号: 430441
• 分子式: C24H34N2O5
• 平均质量: 430.53716
• 单一同位素质量: 430.2467722
• SMILES: N1(Cc2c(OCC)cccc2)C(CN(Cc2cc(c(c(c2)OC)O)OC)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccccc1OCC)Cc1cc(OC)c(c(c1)OC)O
• InChI: InChI=1S/C24H34N2O5/c1-4-31-21-8-6-5-7-19(21)16-26-11-10-25(17-20(26)9-12-27)15-18-13-22(29-2)24(28)23(14-18)30-3/h5-8,13-14,20,27-28H,4,9-12,15-17H2,1-3H3
• InChIKey: CQOBYLAAIXDKEV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.334063
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.26909408
• LogD (pH = 7.4): 1.9823842
• Log P: 2.3050206
• 摩尔折射率: 122.2104 cm^3
• 极化性: 47.59393 Å^3
• 极化表面积: 74.63 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 3.19
• LOG S: -0.65
• 极化表面积: 74.63 Å^2
• 可自由旋转的化学键: 6