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

• ChemBase编号: 556210
• 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(c(cc2)OC)C)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccccc1C)Cc1ccc(c(c1)C)OC
• InChI: InChI=1S/C23H32N2O2/c1-18-6-4-5-7-21(18)16-25-12-11-24(17-22(25)10-13-26)15-20-8-9-23(27-3)19(2)14-20/h4-9,14,22,26H,10-13,15-17H2,1-3H3
• InChIKey: ABSSXFFDKGDUKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(4-methoxy-3-methylphenyl)methyl]-1-[(2-methylphenyl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(4-methoxy-3-methylphenyl)methyl]-1-[(2-methylphenyl)methyl]piperazin-2-yl}ethanol
• 别名: 2-[4-(4-methoxy-3-methylbenzyl)-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): 0.7857456
• LogD (pH = 7.4): 2.5028727
• Log P: 3.7850316
• 摩尔折射率: 112.6369 cm^3
• 极化性: 43.67161 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: 4.64
• LOG S: -1.62
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 6