2-{1-cyclohexyl-4-[(4-methoxy-2,5-dimethylphenyl)methyl]piperazin-2-yl}ethan-1-ol

• ChemBase编号: 652382
• 分子式: C22H36N2O2
• 平均质量: 360.53344
• 单一同位素质量: 360.2776784
• SMILES: N1(C(CN(Cc2cc(c(cc2C)OC)C)CC1)CCO)C1CCCCC1
• Canonical SMILES: OCCC1CN(CCN1C1CCCCC1)Cc1cc(C)c(cc1C)OC
• InChI: InChI=1S/C22H36N2O2/c1-17-14-22(26-3)18(2)13-19(17)15-23-10-11-24(21(16-23)9-12-25)20-7-5-4-6-8-20/h13-14,20-21,25H,4-12,15-16H2,1-3H3
• InChIKey: POPDDTIHIHDDHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-cyclohexyl-4-[(4-methoxy-2,5-dimethylphenyl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-cyclohexyl-4-[(4-methoxy-2,5-dimethylphenyl)methyl]piperazin-2-yl}ethanol
• 别名: 2-[1-cyclohexyl-4-(4-methoxy-2,5-dimethylbenzyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921745
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.4753135
• LogD (pH = 7.4): 1.7703291
• Log P: 3.859829
• 摩尔折射率: 109.0385 cm^3
• 极化性: 42.542233 Å^3
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.8
• LOG S: -2.71
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 5