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

• ChemBase编号: 859544
• 分子式: C21H34N2O3
• 平均质量: 362.50626
• 单一同位素质量: 362.25694296
• SMILES: N1(C(CN(Cc2cc(c(cc2)OC)OC)CC1)CCO)C1CCCCC1
• Canonical SMILES: OCCC1CN(CCN1C1CCCCC1)Cc1ccc(c(c1)OC)OC
• InChI: InChI=1S/C21H34N2O3/c1-25-20-9-8-17(14-21(20)26-2)15-22-11-12-23(19(16-22)10-13-24)18-6-4-3-5-7-18/h8-9,14,18-19,24H,3-7,10-13,15-16H2,1-2H3
• InChIKey: ZKUZKQZKDSJUIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-cyclohexyl-4-[(3,4-dimethoxyphenyl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-cyclohexyl-4-[(3,4-dimethoxyphenyl)methyl]piperazin-2-yl}ethanol
• 别名: 2-[1-cyclohexyl-4-(3,4-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): -0.68829215
• LogD (pH = 7.4): 0.6581707
• Log P: 2.675315
• 摩尔折射率: 105.4193 cm^3
• 极化性: 41.51795 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: 3.59
• LOG S: -0.98
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 5