4-{[3-(2-hydroxyethyl)-4-[(4-methylphenyl)methyl]piperazin-1-yl]methyl}-2,6-dimethoxyphenol

• ChemBase编号: 582063
• 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(c(c2)OC)O)OC)CC1)CCO)Cc1ccc(cc1)C
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(cc1)C)Cc1cc(OC)c(c(c1)OC)O
• InChI: InChI=1S/C23H32N2O4/c1-17-4-6-18(7-5-17)15-25-10-9-24(16-20(25)8-11-26)14-19-12-21(28-2)23(27)22(13-19)29-3/h4-7,12-13,20,26-27H,8-11,14-16H2,1-3H3
• InChIKey: SPAHJMQYMCWDQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[3-(2-hydroxyethyl)-4-[(4-methylphenyl)methyl]piperazin-1-yl]methyl}-2,6-dimethoxyphenol
• IUPAC传统名: 4-{[3-(2-hydroxyethyl)-4-[(4-methylphenyl)methyl]piperazin-1-yl]methyl}-2,6-dimethoxyphenol
• 别名: 4-{[3-(2-hydroxyethyl)-4-(4-methylbenzyl)-1-piperazinyl]methyl}-2,6-dimethoxyphenol

理论计算性质

JChem

• Acid pKa: 9.365059
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.114920825
• LogD (pH = 7.4): 1.882502
• Log P: 2.5668902
• 摩尔折射率: 116.0398 cm^3
• 极化性: 44.99941 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: 3.24
• LOG S: -1.26
• 极化表面积: 65.4 Å^2
• 可自由旋转的化学键: 6