2-[4-(cyclohexylmethyl)-1-[(3,5-dimethoxyphenyl)methyl]piperazin-2-yl]ethan-1-ol

• ChemBase编号: 680221
• 分子式: C22H36N2O3
• 平均质量: 376.53284
• 单一同位素质量: 376.27259302
• SMILES: N1(C(CN(CC2CCCCC2)CC1)CCO)Cc1cc(cc(c1)OC)OC
• Canonical SMILES: OCCC1CN(CCN1Cc1cc(OC)cc(c1)OC)CC1CCCCC1
• InChI: InChI=1S/C22H36N2O3/c1-26-21-12-19(13-22(14-21)27-2)16-24-10-9-23(17-20(24)8-11-25)15-18-6-4-3-5-7-18/h12-14,18,20,25H,3-11,15-17H2,1-2H3
• InChIKey: NJWRFWNEIHPHTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(cyclohexylmethyl)-1-[(3,5-dimethoxyphenyl)methyl]piperazin-2-yl]ethan-1-ol
• IUPAC传统名: 2-[4-(cyclohexylmethyl)-1-[(3,5-dimethoxyphenyl)methyl]piperazin-2-yl]ethanol
• 别名: 2-[4-(cyclohexylmethyl)-1-(3,5-dimethoxybenzyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921743
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.33154896
• LogD (pH = 7.4): 1.1045508
• Log P: 2.9903276
• 摩尔折射率: 110.1501 cm^3
• 极化性: 43.35957 Å^3
• 极化表面积: 45.17 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: 5
• 质子供体: 1
• Log P: 4.59
• LOG S: -2.35
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 6