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

• ChemBase编号: 750786
• 分子式: C22H30N2O2
• 平均质量: 354.4858
• 单一同位素质量: 354.23072821
• SMILES: N1(C(CN(Cc2c(C)cccc2)CC1)CCO)Cc1cc(OC)ccc1
• Canonical SMILES: OCCC1CN(CCN1Cc1cccc(c1)OC)Cc1ccccc1C
• InChI: InChI=1S/C22H30N2O2/c1-18-6-3-4-8-20(18)16-23-11-12-24(21(17-23)10-13-25)15-19-7-5-9-22(14-19)26-2/h3-9,14,21,25H,10-13,15-17H2,1-2H3
• InChIKey: ZRRRVGLMPKUJEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(3-methoxyphenyl)methyl]-4-[(2-methylphenyl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(3-methoxyphenyl)methyl]-4-[(2-methylphenyl)methyl]piperazin-2-yl}ethanol
• 别名: 2-[1-(3-methoxybenzyl)-4-(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): 0.36428642
• LogD (pH = 7.4): 2.1093779
• Log P: 3.2716103
• 摩尔折射率: 107.5957 cm^3
• 极化性: 41.90445 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: -1.66
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 6