2-{1-[(4-methoxy-2,3-dimethylphenyl)methyl]-4-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}piperazin-2-yl}ethan-1-ol

• ChemBase编号: 819333
• 分子式: C26H38N2O4
• 平均质量: 442.59092
• 单一同位素质量: 442.28315771
• SMILES: N1(Cc2c(c(c(cc2)OC)C)C)C(CN(Cc2cc(c(cc2)OC)COC)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(c(c1C)C)OC)Cc1ccc(c(c1)COC)OC
• InChI: InChI=1S/C26H38N2O4/c1-19-20(2)25(31-4)9-7-22(19)16-28-12-11-27(17-24(28)10-13-29)15-21-6-8-26(32-5)23(14-21)18-30-3/h6-9,14,24,29H,10-13,15-18H2,1-5H3
• InChIKey: HMYZHRBEPUHQAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(4-methoxy-2,3-dimethylphenyl)methyl]-4-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(4-methoxy-2,3-dimethylphenyl)methyl]-4-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}piperazin-2-yl}ethanol
• 别名: 2-{1-(4-methoxy-2,3-dimethylbenzyl)-4-[4-methoxy-3-(methoxymethyl)benzyl]-2-piperazinyl}ethanol

理论计算性质

JChem

• Acid pKa: 15.921743
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.75162697
• LogD (pH = 7.4): 2.5214992
• Log P: 3.503137
• 摩尔折射率: 130.6672 cm^3
• 极化性: 50.530354 Å^3
• 极化表面积: 54.4 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.29
• LOG S: -1.71
• 极化表面积: 54.4 Å^2
• 可自由旋转的化学键: 7