2-({4-[(2-ethoxyphenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl}methyl)-5-methoxyphenol

• ChemBase编号: 732923
• 分子式: C23H32N2O4
• 平均质量: 400.51118
• 单一同位素质量: 400.23620751
• SMILES: N1(Cc2c(OCC)cccc2)C(CN(Cc2c(cc(cc2)OC)O)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccccc1OCC)Cc1ccc(cc1O)OC
• InChI: InChI=1S/C23H32N2O4/c1-3-29-23-7-5-4-6-19(23)16-25-12-11-24(17-20(25)10-13-26)15-18-8-9-21(28-2)14-22(18)27/h4-9,14,20,26-27H,3,10-13,15-17H2,1-2H3
• InChIKey: BMTIUXBXPVRKNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({4-[(2-ethoxyphenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl}methyl)-5-methoxyphenol
• IUPAC传统名: 2-({4-[(2-ethoxyphenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl}methyl)-5-methoxyphenol
• 别名: 2-{[4-(2-ethoxybenzyl)-3-(2-hydroxyethyl)-1-piperazinyl]methyl}-5-methoxyphenol

理论计算性质

JChem

• Acid pKa: 8.964055
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.049601704
• LogD (pH = 7.4): 1.6825714
• Log P: 2.0640423
• 摩尔折射率: 115.7472 cm^3
• 极化性: 45.07366 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: 3.61
• LOG S: -1.01
• 极化表面积: 65.4 Å^2
• 可自由旋转的化学键: 6