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

• ChemBase编号: 497032
• 分子式: C22H30N2O4
• 平均质量: 386.4846
• 单一同位素质量: 386.22055745
• SMILES: N1(C(CN(Cc2c(cc(cc2)OC)O)CC1)CCO)Cc1cc(OC)ccc1
• Canonical SMILES: OCCC1CN(CCN1Cc1cccc(c1)OC)Cc1ccc(cc1O)OC
• InChI: InChI=1S/C22H30N2O4/c1-27-20-5-3-4-17(12-20)14-24-10-9-23(16-19(24)8-11-25)15-18-6-7-21(28-2)13-22(18)26/h3-7,12-13,19,25-26H,8-11,14-16H2,1-2H3
• InChIKey: HVTJMRBHHXVNPZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.004968
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.4854846
• LogD (pH = 7.4): 1.2413938
• Log P: 1.6833984
• 摩尔折射率: 110.9986 cm^3
• 极化性: 43.23123 Å^3
• 极化表面积: 65.4 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 3.08
• LOG S: -1.01
• 极化表面积: 65.4 Å^2
• 可自由旋转的化学键: 6