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

• ChemBase编号: 542745
• 分子式: C20H32N2O
• 平均质量: 316.48088
• 单一同位素质量: 316.25146365
• SMILES: N1(C(CN(Cc2c(C)cccc2)CC1)CCO)C1CCCCC1
• Canonical SMILES: OCCC1CN(CCN1C1CCCCC1)Cc1ccccc1C
• InChI: InChI=1S/C20H32N2O/c1-17-7-5-6-8-18(17)15-21-12-13-22(20(16-21)11-14-23)19-9-3-2-4-10-19/h5-8,19-20,23H,2-4,9-16H2,1H3
• InChIKey: RHIPJWVCDSYPCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-cyclohexyl-4-[(2-methylphenyl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-cyclohexyl-4-[(2-methylphenyl)methyl]piperazin-2-yl}ethanol
• 别名: 2-[1-cyclohexyl-4-(2-methylbenzyl)-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): 0.11792003
• LogD (pH = 7.4): 1.4131663
• Log P: 3.5040789
• 摩尔折射率: 97.5341 cm^3
• 极化性: 38.280437 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: 4.38
• LOG S: -1.67
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 5