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

• ChemBase编号: 337226
• 分子式: C23H32N2O2
• 平均质量: 368.51238
• 单一同位素质量: 368.24637827
• SMILES: N1(C(CN(Cc2cc(ccc2)C)CC1)CCO)Cc1cc(c(cc1)OC)C
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(c(c1)C)OC)Cc1cccc(c1)C
• InChI: InChI=1S/C23H32N2O2/c1-18-5-4-6-20(13-18)15-24-10-11-25(22(17-24)9-12-26)16-21-7-8-23(27-3)19(2)14-21/h4-8,13-14,22,26H,9-12,15-17H2,1-3H3
• InChIKey: AOWHVECTBSJSQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(4-methoxy-3-methylphenyl)methyl]-4-[(3-methylphenyl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(4-methoxy-3-methylphenyl)methyl]-4-[(3-methylphenyl)methyl]piperazin-2-yl}ethanol
• 别名: 2-[1-(4-methoxy-3-methylbenzyl)-4-(3-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): 0.9104664
• LogD (pH = 7.4): 2.6631105
• Log P: 3.7850316
• 摩尔折射率: 112.6369 cm^3
• 极化性: 43.671383 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: 4.69
• LOG S: -1.97
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 6