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

• ChemBase编号: 464830
• 分子式: C22H36N2O3
• 平均质量: 376.53284
• 单一同位素质量: 376.27259302
• SMILES: N1(C(CN(Cc2c(c(OC)ccc2)OC)CC1)CCO)CC1CCCCC1
• Canonical SMILES: OCCC1CN(CCN1CC1CCCCC1)Cc1cccc(c1OC)OC
• InChI: InChI=1S/C22H36N2O3/c1-26-21-10-6-9-19(22(21)27-2)16-23-12-13-24(20(17-23)11-14-25)15-18-7-4-3-5-8-18/h6,9-10,18,20,25H,3-5,7-8,11-17H2,1-2H3
• InChIKey: VHSNIPHEZBPJJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(cyclohexylmethyl)-4-[(2,3-dimethoxyphenyl)methyl]piperazin-2-yl]ethan-1-ol
• IUPAC传统名: 2-[1-(cyclohexylmethyl)-4-[(2,3-dimethoxyphenyl)methyl]piperazin-2-yl]ethanol
• 别名: 2-[1-(cyclohexylmethyl)-4-(2,3-dimethoxybenzyl)-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): -0.33817336
• LogD (pH = 7.4): 1.0850953
• Log P: 2.9903276
• 摩尔折射率: 110.1501 cm^3
• 极化性: 43.36131 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: 4.3
• LOG S: -1.57
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 6