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

• ChemBase编号: 334704
• 分子式: C24H34N2O4
• 平均质量: 414.53776
• 单一同位素质量: 414.25185758
• SMILES: N1(Cc2c(OCC)cccc2)C(CN(Cc2c(c(OCC)ccc2)O)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccccc1OCC)Cc1cccc(c1O)OCC
• InChI: InChI=1S/C24H34N2O4/c1-3-29-22-10-6-5-8-19(22)17-26-14-13-25(18-21(26)12-15-27)16-20-9-7-11-23(24(20)28)30-4-2/h5-11,21,27-28H,3-4,12-18H2,1-2H3
• InChIKey: JOKDJNFXYIZRRF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.286863
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.2917033
• LogD (pH = 7.4): 2.0504262
• Log P: 2.6861508
• 摩尔折射率: 120.4958 cm^3
• 极化性: 46.917736 Å^3
• 极化表面积: 65.4 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: 6
• 质子供体: 2
• Log P: 3.88
• LOG S: -1.59
• 极化表面积: 65.4 Å^2
• 可自由旋转的化学键: 6