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

• ChemBase编号: 479302
• 分子式: C22H36N2O3
• 平均质量: 376.53284
• 单一同位素质量: 376.27259302
• SMILES: N1(C(CN(Cc2c(c(c(cc2)OC)C)OC)CC1)CCO)C1CCCCC1
• Canonical SMILES: OCCC1CN(CCN1C1CCCCC1)Cc1ccc(c(c1OC)C)OC
• InChI: InChI=1S/C22H36N2O3/c1-17-21(26-2)10-9-18(22(17)27-3)15-23-12-13-24(20(16-23)11-14-25)19-7-5-4-6-8-19/h9-10,19-20,25H,4-8,11-16H2,1-3H3
• InChIKey: SGQUZEAGIANKAS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.921745
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.15855648
• LogD (pH = 7.4): 1.2263391
• Log P: 3.1887364
• 摩尔折射率: 110.4605 cm^3
• 极化性: 43.28379 Å^3
• 极化表面积: 45.17 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: 5
• 质子供体: 1
• Log P: 4.44
• LOG S: -1.93
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 5