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

• ChemBase编号: 824158
• 分子式: C24H34N2O3
• 平均质量: 398.53836
• 单一同位素质量: 398.25694296
• SMILES: N1(Cc2c(C)cccc2)C(CN(Cc2cc(c(cc2)OC)COC)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccccc1C)Cc1ccc(c(c1)COC)OC
• InChI: InChI=1S/C24H34N2O3/c1-19-6-4-5-7-21(19)16-26-12-11-25(17-23(26)10-13-27)15-20-8-9-24(29-3)22(14-20)18-28-2/h4-9,14,23,27H,10-13,15-18H2,1-3H3
• InChIKey: LOJVIANKDSGWRI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.921743
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.2027562
• LogD (pH = 7.4): 1.9374602
• Log P: 3.147387
• 摩尔折射率: 119.1628 cm^3
• 极化性: 46.257893 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: 3.92
• LOG S: -1.3
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 7