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

• ChemBase编号: 502626
• 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(Cc2ccc(cc2)OC)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccccc1C)Cc1ccc(cc1)OC
• InChI: InChI=1S/C22H30N2O2/c1-18-5-3-4-6-20(18)16-24-13-12-23(17-21(24)11-14-25)15-19-7-9-22(26-2)10-8-19/h3-10,21,25H,11-17H2,1-2H3
• InChIKey: SXUVKVQHOULSEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(4-methoxyphenyl)methyl]-1-[(2-methylphenyl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(4-methoxyphenyl)methyl]-1-[(2-methylphenyl)methyl]piperazin-2-yl}ethanol
• 别名: 2-[4-(4-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): 0.29726774
• LogD (pH = 7.4): 2.0229814
• Log P: 3.2716103
• 摩尔折射率: 107.5957 cm^3
• 极化性: 41.90442 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: -1.0
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 6