2-({4-[(3,5-dimethoxyphenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl}methyl)-6-ethoxyphenol

• ChemBase编号: 703406
• 分子式: C24H34N2O5
• 平均质量: 430.53716
• 单一同位素质量: 430.2467722
• SMILES: N1(C(CN(Cc2c(c(OCC)ccc2)O)CC1)CCO)Cc1cc(cc(c1)OC)OC
• Canonical SMILES: OCCC1CN(CCN1Cc1cc(OC)cc(c1)OC)Cc1cccc(c1O)OCC
• InChI: InChI=1S/C24H34N2O5/c1-4-31-23-7-5-6-19(24(23)28)16-25-9-10-26(20(17-25)8-11-27)15-18-12-21(29-2)14-22(13-18)30-3/h5-7,12-14,20,27-28H,4,8-11,15-17H2,1-3H3
• InChIKey: TWDUUARSIQBDEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({4-[(3,5-dimethoxyphenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl}methyl)-6-ethoxyphenol
• IUPAC传统名: 2-({4-[(3,5-dimethoxyphenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl}methyl)-6-ethoxyphenol
• 别名: 2-{[4-(3,5-dimethoxybenzyl)-3-(2-hydroxyethyl)-1-piperazinyl]methyl}-6-ethoxyphenol

理论计算性质

JChem

• Acid pKa: 9.293126
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.23224284
• LogD (pH = 7.4): 1.5252731
• Log P: 2.1671522
• 摩尔折射率: 122.2104 cm^3
• 极化性: 47.592106 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: 3.44
• LOG S: -1.66
• 极化表面积: 74.63 Å^2
• 可自由旋转的化学键: 6