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

• ChemBase编号: 359723
• 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)OCC)CO)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(c(c1C)C)OC)Cc1ccc(c(c1)CO)OCC
• InChI: InChI=1S/C26H38N2O4/c1-5-32-26-8-6-21(14-23(26)18-30)15-27-11-12-28(24(17-27)10-13-29)16-22-7-9-25(31-4)20(3)19(22)2/h6-9,14,24,29-30H,5,10-13,15-18H2,1-4H3
• InChIKey: POMYCZMADNMCIQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.649725
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.46585277
• LogD (pH = 7.4): 2.2357707
• Log P: 3.2168186
• 摩尔折射率: 130.6646 cm^3
• 极化性: 50.456837 Å^3
• 极化表面积: 65.4 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: 2
• Log P: 4.0
• LOG S: -1.85
• 极化表面积: 65.4 Å^2
• 可自由旋转的化学键: 7