2-(4-{[3-(ethoxymethyl)-4-methoxyphenyl]methyl}-1-[(2-ethoxyphenyl)methyl]piperazin-2-yl)ethan-1-ol

• ChemBase编号: 495614
• 分子式: C26H38N2O4
• 平均质量: 442.59092
• 单一同位素质量: 442.28315771
• SMILES: N1(Cc2c(OCC)cccc2)C(CN(Cc2cc(c(cc2)OC)COCC)CC1)CCO
• Canonical SMILES: CCOCc1cc(ccc1OC)CN1CCN(C(C1)CCO)Cc1ccccc1OCC
• InChI: InChI=1S/C26H38N2O4/c1-4-31-20-23-16-21(10-11-25(23)30-3)17-27-13-14-28(24(19-27)12-15-29)18-22-8-6-7-9-26(22)32-5-2/h6-11,16,24,29H,4-5,12-15,17-20H2,1-3H3
• InChIKey: GOGJZNJUYHNXMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[3-(ethoxymethyl)-4-methoxyphenyl]methyl}-1-[(2-ethoxyphenyl)methyl]piperazin-2-yl)ethan-1-ol
• IUPAC传统名: 2-(4-{[3-(ethoxymethyl)-4-methoxyphenyl]methyl}-1-[(2-ethoxyphenyl)methyl]piperazin-2-yl)ethanol
• 别名: 2-{1-(2-ethoxybenzyl)-4-[3-(ethoxymethyl)-4-methoxybenzyl]-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): 0.81338775
• LogD (pH = 7.4): 2.564764
• Log P: 3.1899102
• 摩尔折射率: 130.082 cm^3
• 极化性: 50.68537 Å^3
• 极化表面积: 54.4 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.45
• LOG S: -1.38
• 极化表面积: 54.4 Å^2
• 可自由旋转的化学键: 7