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

• ChemBase编号: 663608
• 分子式: C23H32N2O4
• 平均质量: 400.51118
• 单一同位素质量: 400.23620751
• SMILES: N1(C(CN(Cc2c(c(OC)ccc2)O)CC1)CCO)Cc1ccc(cc1)OCC
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(cc1)OCC)Cc1cccc(c1O)OC
• InChI: InChI=1S/C23H32N2O4/c1-3-29-21-9-7-18(8-10-21)15-25-13-12-24(17-20(25)11-14-26)16-19-5-4-6-22(28-2)23(19)27/h4-10,20,26-27H,3,11-17H2,1-2H3
• InChIKey: HMOSTZUVQPYMHZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.322905
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.16407631
• LogD (pH = 7.4): 1.5853447
• Log P: 2.3078518
• 摩尔折射率: 115.7472 cm^3
• 极化性: 45.074936 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: 3.36
• LOG S: -1.57
• 极化表面积: 65.4 Å^2
• 可自由旋转的化学键: 6