2-[1-(cyclohexylmethyl)-4-[(3-ethoxy-4-methoxyphenyl)methyl]piperazin-2-yl]ethan-1-ol

• ChemBase编号: 602388
• 分子式: C23H38N2O3
• 平均质量: 390.55942
• 单一同位素质量: 390.28824309
• SMILES: N1(C(CN(Cc2cc(c(cc2)OC)OCC)CC1)CCO)CC1CCCCC1
• Canonical SMILES: OCCC1CN(CCN1CC1CCCCC1)Cc1ccc(c(c1)OCC)OC
• InChI: InChI=1S/C23H38N2O3/c1-3-28-23-15-20(9-10-22(23)27-2)16-24-12-13-25(21(18-24)11-14-26)17-19-7-5-4-6-8-19/h9-10,15,19,21,26H,3-8,11-14,16-18H2,1-2H3
• InChIKey: KIFINVMXDBRZLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(cyclohexylmethyl)-4-[(3-ethoxy-4-methoxyphenyl)methyl]piperazin-2-yl]ethan-1-ol
• IUPAC传统名: 2-[1-(cyclohexylmethyl)-4-[(3-ethoxy-4-methoxyphenyl)methyl]piperazin-2-yl]ethanol
• 别名: 2-[1-(cyclohexylmethyl)-4-(3-ethoxy-4-methoxybenzyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921761
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.012014343
• LogD (pH = 7.4): 1.345334
• Log P: 3.3471355
• 摩尔折射率: 114.8987 cm^3
• 极化性: 45.204323 Å^3
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.83
• LOG S: -1.7
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 6