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

• ChemBase编号: 490503
• 分子式: C24H34N2O4
• 平均质量: 414.53776
• 单一同位素质量: 414.25185758
• SMILES: N1(Cc2c(c(c(cc2)OC)C)C)C(CN(Cc2c(cc(cc2)OC)O)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(c(c1C)C)OC)Cc1ccc(cc1O)OC
• InChI: InChI=1S/C24H34N2O4/c1-17-18(2)24(30-4)8-6-19(17)15-26-11-10-25(16-21(26)9-12-27)14-20-5-7-22(29-3)13-23(20)28/h5-8,13,21,27-28H,9-12,14-16H2,1-4H3
• InChIKey: CBUPTQRJUFOQDP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.059931
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.4254881
• LogD (pH = 7.4): 2.1369717
• Log P: 2.6782742
• 摩尔折射率: 121.081 cm^3
• 极化性: 46.762 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: 3.98
• LOG S: -1.71
• 极化表面积: 65.4 Å^2
• 可自由旋转的化学键: 6