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

• ChemBase编号: 354566
• 分子式: C23H32N2O4
• 平均质量: 400.51118
• 单一同位素质量: 400.23620751
• SMILES: N1(C(CN(Cc2cc(c(cc2)OC)O)CC1)CCO)Cc1ccc(cc1)OCC
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(cc1)OCC)Cc1ccc(c(c1)O)OC
• InChI: InChI=1S/C23H32N2O4/c1-3-29-21-7-4-18(5-8-21)16-25-12-11-24(17-20(25)10-13-26)15-19-6-9-23(28-2)22(27)14-19/h4-9,14,20,26-27H,3,10-13,15-17H2,1-2H3
• InChIKey: NWKOWRFSIXISLT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.857967
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.21853527
• LogD (pH = 7.4): 1.977323
• Log P: 2.5578885
• 摩尔折射率: 115.7472 cm^3
• 极化性: 45.0747 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: 3.41
• LOG S: -1.18
• 极化表面积: 65.4 Å^2
• 可自由旋转的化学键: 6