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

• ChemBase编号: 674179
• 分子式: C22H30N2O2
• 平均质量: 354.4858
• 单一同位素质量: 354.23072821
• SMILES: N1(Cc2c(C)cccc2)C(CN(Cc2c(OC)cccc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccccc1C)Cc1ccccc1OC
• InChI: InChI=1S/C22H30N2O2/c1-18-7-3-4-8-19(18)16-24-13-12-23(17-21(24)11-14-25)15-20-9-5-6-10-22(20)26-2/h3-10,21,25H,11-17H2,1-2H3
• InChIKey: JMPMCLYOBSTEJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(2-methoxyphenyl)methyl]-1-[(2-methylphenyl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(2-methoxyphenyl)methyl]-1-[(2-methylphenyl)methyl]piperazin-2-yl}ethanol
• 别名: 2-[4-(2-methoxybenzyl)-1-(2-methylbenzyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921743
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.38052294
• LogD (pH = 7.4): 2.1290815
• Log P: 3.2716103
• 摩尔折射率: 107.5957 cm^3
• 极化性: 41.904667 Å^3
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.14
• LOG S: -1.64
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 6