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

• ChemBase编号: 546797
• 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)CCc1ccccc1
• Canonical SMILES: OCCC1CN(CCN1CCc1ccccc1)Cc1ccc(c(c1)CO)OCC
• InChI: InChI=1S/C24H34N2O3/c1-2-29-24-9-8-21(16-22(24)19-28)17-25-13-14-26(23(18-25)11-15-27)12-10-20-6-4-3-5-7-20/h3-9,16,23,27-28H,2,10-15,17-19H2,1H3
• InChIKey: PXNBNBWUKVPWIR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.649727
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.3252926
• LogD (pH = 7.4): 1.4043052
• Log P: 2.6363082
• 摩尔折射率: 118.874 cm^3
• 极化性: 46.186615 Å^3
• 极化表面积: 56.17 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: 5
• 质子供体: 2
• Log P: 3.5
• LOG S: -1.84
• 极化表面积: 56.17 Å^2
• 可自由旋转的化学键: 8