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

• ChemBase编号: 344336
• 分子式: C24H34N2O3
• 平均质量: 398.53836
• 单一同位素质量: 398.25694296
• SMILES: N1(C(CN(Cc2cc(c(cc2)OCC)CO)CC1)CCO)Cc1ccc(cc1)C
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(cc1)C)Cc1ccc(c(c1)CO)OCC
• InChI: InChI=1S/C24H34N2O3/c1-3-29-24-9-8-21(14-22(24)18-28)15-25-11-12-26(23(17-25)10-13-27)16-20-6-4-19(2)5-7-20/h4-9,14,23,27-28H,3,10-13,15-18H2,1-2H3
• InChIKey: DPLBKSOUUPSYAJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.649725
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.08899396
• LogD (pH = 7.4): 1.8568239
• Log P: 2.8610685
• 摩尔折射率: 119.1602 cm^3
• 极化性: 46.183487 Å^3
• 极化表面积: 56.17 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.69
• LOG S: -1.75
• 极化表面积: 56.17 Å^2
• 可自由旋转的化学键: 7