2-{4-[(2-chloro-3,4-dimethoxyphenyl)methyl]-1-(2-methylpropyl)piperazin-2-yl}ethan-1-ol

• ChemBase编号: 441079
• 分子式: C19H31ClN2O3
• 平均质量: 370.91404
• 单一同位素质量: 370.20232054
• SMILES: N1(C(CN(Cc2c(c(c(cc2)OC)OC)Cl)CC1)CCO)CC(C)C
• Canonical SMILES: OCCC1CN(CCN1CC(C)C)Cc1ccc(c(c1Cl)OC)OC
• InChI: InChI=1S/C19H31ClN2O3/c1-14(2)11-22-9-8-21(13-16(22)7-10-23)12-15-5-6-17(24-3)19(25-4)18(15)20/h5-6,14,16,23H,7-13H2,1-4H3
• InChIKey: FHOACDQBTJOUFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(2-chloro-3,4-dimethoxyphenyl)methyl]-1-(2-methylpropyl)piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(2-chloro-3,4-dimethoxyphenyl)methyl]-1-(2-methylpropyl)piperazin-2-yl}ethanol
• 别名: 2-[4-(2-chloro-3,4-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): -0.47560102
• LogD (pH = 7.4): 1.1188093
• Log P: 2.7243922
• 摩尔折射率: 102.9541 cm^3
• 极化性: 40.45617 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: 3.66
• LOG S: -1.33
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 5