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

• ChemBase编号: 743152
• 分子式: C21H34N2O
• 平均质量: 330.50746
• 单一同位素质量: 330.26711372
• SMILES: N1(C(CN(Cc2cc(c(cc2)C)C)CC1)CCO)C1CCCCC1
• Canonical SMILES: OCCC1CN(CCN1C1CCCCC1)Cc1ccc(c(c1)C)C
• InChI: InChI=1S/C21H34N2O/c1-17-8-9-19(14-18(17)2)15-22-11-12-23(21(16-22)10-13-24)20-6-4-3-5-7-20/h8-9,14,20-21,24H,3-7,10-13,15-16H2,1-2H3
• InChIKey: RQPNTAAAEBXMNY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.921745
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6295599
• LogD (pH = 7.4): 1.9154232
• Log P: 4.0175004
• 摩尔折射率: 102.5753 cm^3
• 极化性: 40.046215 Å^3
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.88
• LOG S: -2.08
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 5