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

• ChemBase编号: 525047
• 分子式: C22H36N2O4
• 平均质量: 392.53224
• 单一同位素质量: 392.26750764
• SMILES: N1(C(CN(Cc2c(c(c(cc2)OC)OC)OC)CC1)CCO)C1CCCCC1
• Canonical SMILES: OCCC1CN(CCN1C1CCCCC1)Cc1ccc(c(c1OC)OC)OC
• InChI: InChI=1S/C22H36N2O4/c1-26-20-10-9-17(21(27-2)22(20)28-3)15-23-12-13-24(19(16-23)11-14-25)18-7-5-4-6-8-18/h9-10,18-19,25H,4-8,11-16H2,1-3H3
• InChIKey: IFPJLLWMGFTDGS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.921745
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.81302094
• LogD (pH = 7.4): 0.60568744
• Log P: 2.5176437
• 摩尔折射率: 111.8825 cm^3
• 极化性: 44.035645 Å^3
• 极化表面积: 54.4 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.23
• LOG S: -1.76
• 极化表面积: 54.4 Å^2
• 可自由旋转的化学键: 5