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

• ChemBase编号: 581579
• 分子式: C23H32N2O2
• 平均质量: 368.51238
• 单一同位素质量: 368.24637827
• SMILES: N1(Cc2c(C)cccc2)C(CN(Cc2cc(OCC)ccc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccccc1C)Cc1cccc(c1)OCC
• InChI: InChI=1S/C23H32N2O2/c1-3-27-23-10-6-8-20(15-23)16-24-12-13-25(22(18-24)11-14-26)17-21-9-5-4-7-19(21)2/h4-10,15,22,26H,3,11-14,16-18H2,1-2H3
• InChIKey: PIHIIVKSYKEQNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(3-ethoxyphenyl)methyl]-1-[(2-methylphenyl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(3-ethoxyphenyl)methyl]-1-[(2-methylphenyl)methyl]piperazin-2-yl}ethanol
• 别名: 2-[4-(3-ethoxybenzyl)-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): 0.6736995
• LogD (pH = 7.4): 2.4056578
• Log P: 3.6284182
• 摩尔折射率: 112.3443 cm^3
• 极化性: 43.74996 Å^3
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.67
• LOG S: -1.58
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 6