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

• ChemBase编号: 343054
• 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)O)OCC)CC1)CCO)Cc1cc(OC)ccc1
• Canonical SMILES: OCCC1CN(CCN1Cc1cccc(c1)OC)Cc1ccc(c(c1)OCC)O
• InChI: InChI=1S/C23H32N2O4/c1-3-29-23-14-19(7-8-22(23)27)15-24-10-11-25(20(17-24)9-12-26)16-18-5-4-6-21(13-18)28-2/h4-8,13-14,20,26-27H,3,9-12,15-17H2,1-2H3
• InChIKey: RJJDSQYOJNVHTH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.921365
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.18827997
• LogD (pH = 7.4): 1.9512309
• Log P: 2.6537602
• 摩尔折射率: 115.7472 cm^3
• 极化性: 45.074738 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: -1.22
• 极化表面积: 65.4 Å^2
• 可自由旋转的化学键: 6