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

• ChemBase编号: 693891
• 分子式: C23H32N2O3
• 平均质量: 384.51178
• 单一同位素质量: 384.24129289
• SMILES: N1(C(CN(Cc2cc(c(c(c2)C)O)C)CC1)CCO)Cc1cc(OC)ccc1
• Canonical SMILES: OCCC1CN(CCN1Cc1cccc(c1)OC)Cc1cc(C)c(c(c1)C)O
• InChI: InChI=1S/C23H32N2O3/c1-17-11-20(12-18(2)23(17)27)14-24-8-9-25(21(16-24)7-10-26)15-19-5-4-6-22(13-19)28-3/h4-6,11-13,21,26-27H,7-10,14-16H2,1-3H3
• InChIKey: QDDNVBJXENCYSP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.214818
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.7740509
• LogD (pH = 7.4): 2.5465071
• Log P: 3.4814663
• 摩尔折射率: 114.6178 cm^3
• 极化性: 44.252975 Å^3
• 极化表面积: 56.17 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.93
• LOG S: -1.49
• 极化表面积: 56.17 Å^2
• 可自由旋转的化学键: 6