2-{4-[(2-chloro-4,5-dimethoxyphenyl)methyl]-1-(2-methylpropyl)piperazin-2-yl}ethan-1-ol

• ChemBase编号: 352456
• 分子式: C19H31ClN2O3
• 平均质量: 370.91404
• 单一同位素质量: 370.20232054
• SMILES: N1(C(CN(Cc2c(cc(c(c2)OC)OC)Cl)CC1)CCO)CC(C)C
• Canonical SMILES: OCCC1CN(CCN1CC(C)C)Cc1cc(OC)c(cc1Cl)OC
• InChI: InChI=1S/C19H31ClN2O3/c1-14(2)11-22-7-6-21(13-16(22)5-8-23)12-15-9-18(24-3)19(25-4)10-17(15)20/h9-10,14,16,23H,5-8,11-13H2,1-4H3
• InChIKey: IGIUCFBAEXQMFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(2-chloro-4,5-dimethoxyphenyl)methyl]-1-(2-methylpropyl)piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(2-chloro-4,5-dimethoxyphenyl)methyl]-1-(2-methylpropyl)piperazin-2-yl}ethanol
• 别名: 2-[4-(2-chloro-4,5-dimethoxybenzyl)-1-isobutyl-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): -0.46998242
• LogD (pH = 7.4): 1.1295507
• Log P: 2.7243922
• 摩尔折射率: 102.9541 cm^3
• 极化性: 40.43012 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: 3.89
• LOG S: -1.27
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 5