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

• ChemBase编号: 366538
• 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(OCc3ccccc3)cc2)OC)CC1)CCO)C(C)C
• Canonical SMILES: OCCC1CN(CCN1C(C)C)Cc1ccc(c(c1)OC)OCc1ccccc1
• InChI: InChI=1S/C24H34N2O3/c1-19(2)26-13-12-25(17-22(26)11-14-27)16-21-9-10-23(24(15-21)28-3)29-18-20-7-5-4-6-8-20/h4-10,15,19,22,27H,11-14,16-18H2,1-3H3
• InChIKey: ZPHPFEOOXZSVAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[4-(benzyloxy)-3-methoxyphenyl]methyl}-1-(propan-2-yl)piperazin-2-yl)ethan-1-ol
• IUPAC传统名: 2-(4-{[4-(benzyloxy)-3-methoxyphenyl]methyl}-1-isopropylpiperazin-2-yl)ethanol
• 别名: 2-{4-[4-(benzyloxy)-3-methoxybenzyl]-1-isopropyl-2-piperazinyl}ethanol

理论计算性质

JChem

• Acid pKa: 15.921745
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.28873453
• LogD (pH = 7.4): 1.9659822
• Log P: 3.3739004
• 摩尔折射率: 118.1851 cm^3
• 极化性: 46.32535 Å^3
• 极化表面积: 45.17 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: 1
• Log P: 4.26
• LOG S: -1.82
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 7