2-{1-cyclohexyl-4-[(2,6-dimethoxyphenyl)methyl]piperazin-2-yl}ethan-1-ol

• ChemBase编号: 788270
• 分子式: C21H34N2O3
• 平均质量: 362.50626
• 单一同位素质量: 362.25694296
• SMILES: N1(C(CN(Cc2c(OC)cccc2OC)CC1)CCO)C1CCCCC1
• Canonical SMILES: OCCC1CN(CCN1C1CCCCC1)Cc1c(OC)cccc1OC
• InChI: InChI=1S/C21H34N2O3/c1-25-20-9-6-10-21(26-2)19(20)16-22-12-13-23(18(15-22)11-14-24)17-7-4-3-5-8-17/h6,9-10,17-18,24H,3-5,7-8,11-16H2,1-2H3
• InChIKey: XBXXUAQEMHMPED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-cyclohexyl-4-[(2,6-dimethoxyphenyl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-cyclohexyl-4-[(2,6-dimethoxyphenyl)methyl]piperazin-2-yl}ethanol
• 别名: 2-[1-cyclohexyl-4-(2,6-dimethoxybenzyl)-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): -0.6260692
• LogD (pH = 7.4): 0.84479094
• Log P: 2.675315
• 摩尔折射率: 105.4193 cm^3
• 极化性: 41.51688 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: 3.94
• LOG S: -1.65
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 5