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

• ChemBase编号: 788433
• 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)OC)COC)CC1)CCO)CCc1ccccc1
• Canonical SMILES: OCCC1CN(CCN1CCc1ccccc1)Cc1ccc(c(c1)COC)OC
• InChI: InChI=1S/C24H34N2O3/c1-28-19-22-16-21(8-9-24(22)29-2)17-25-13-14-26(23(18-25)11-15-27)12-10-20-6-4-3-5-7-20/h3-9,16,23,27H,10-15,17-19H2,1-2H3
• InChIKey: RDLHVRFBBSKBMX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.921761
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.039357003
• LogD (pH = 7.4): 1.6901224
• Log P: 2.9226267
• 摩尔折射率: 118.8766 cm^3
• 极化性: 46.26076 Å^3
• 极化表面积: 45.17 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: 1
• Log P: 3.79
• LOG S: -1.75
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 8