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

• ChemBase编号: 687946
• 分子式: C23H32N2O4
• 平均质量: 400.51118
• 单一同位素质量: 400.23620751
• SMILES: N1(Cc2c(C)cccc2)C(CN(Cc2cc(c(c(c2)OC)O)OC)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccccc1C)Cc1cc(OC)c(c(c1)OC)O
• InChI: InChI=1S/C23H32N2O4/c1-17-6-4-5-7-19(17)15-25-10-9-24(16-20(25)8-11-26)14-18-12-21(28-2)23(27)22(13-18)29-3/h4-7,12-13,20,26-27H,8-11,14-16H2,1-3H3
• InChIKey: OQYCUNWKYZNNTM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.395167
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.080659986
• LogD (pH = 7.4): 1.661886
• Log P: 2.517264
• 摩尔折射率: 116.0398 cm^3
• 极化性: 44.999672 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: 3.19
• LOG S: -0.85
• 极化表面积: 65.4 Å^2
• 可自由旋转的化学键: 6