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

• ChemBase编号: 703341
• 分子式: C23H32N2O2
• 平均质量: 368.51238
• 单一同位素质量: 368.24637827
• SMILES: N1(C(CN(Cc2ccc(cc2)C)CC1)CCO)Cc1cc(c(cc1)OC)C
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(c(c1)C)OC)Cc1ccc(cc1)C
• InChI: InChI=1S/C23H32N2O2/c1-18-4-6-20(7-5-18)15-24-11-12-25(22(17-24)10-13-26)16-21-8-9-23(27-3)19(2)14-21/h4-9,14,22,26H,10-13,15-17H2,1-3H3
• InChIKey: MEKGVRBQVYLSIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(4-methoxy-3-methylphenyl)methyl]-4-[(4-methylphenyl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(4-methoxy-3-methylphenyl)methyl]-4-[(4-methylphenyl)methyl]piperazin-2-yl}ethanol
• 别名: 2-[1-(4-methoxy-3-methylbenzyl)-4-(4-methylbenzyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9614942
• LogD (pH = 7.4): 2.7231557
• Log P: 3.7850316
• 摩尔折射率: 112.6369 cm^3
• 极化性: 43.67135 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
• Acid pKa: 15.921743

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.69
• LOG S: -2.08
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 6