Theoretical calculations of the pK a values of 1-aryl-4-propylpiperazine drugs in aqueous solution
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- 作者：Linlin Fan (1)
Xin Yang (1)
Zhiyue Tian (1)
Xuekun Zhao (1)
Ruixiang Li (1)
Ying Xue (1) (2) - 关键词：1 ; Arylpiperazine ; Aqueous pK a ; B3LYP ; B3P86 ; Conductor ; like polarized continuum model(CPCM)
- 刊名：Chemical Research in Chinese Universities
- 出版年：2014
- 出版时间：June 2014
- 年：2014
- 卷：30
- 期：3
- 页码：455-460
- 全文大小：
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Xin Yang (1)
Zhiyue Tian (1)
Xuekun Zhao (1)
Ruixiang Li (1)
Ying Xue (1) (2)
1. Key Laboratory of Green Chemistry and Technology, Ministry of Education, College of Chemistry, Sichuan University, Chengdu, 610064, P. R. China
2. State Key Laboratory of Biotherapy, Sichuan University, Chengdu, 610041, P. R. China - ISSN：2210-3171
文摘
Theoretical calculations were carried out to predict the aqueous-phase acidities of a series of drug 1-phenyl-4-propylpiperazine and its derivatives. The performances of the density functional theory(DFT) methods B3LYP and B3P86, solvation models[the polarized continuum model(PCM) and the conductor-like polarized continuum model(CPCM)], and the basis set effect were tested. A comparison between the theoretical and experimental pK a values for para-substituted 1-phenyl-4-propylpiperazines reveals that the accuracy of B3LYP is better than that of B3P86, and the basis set 6-31++G(d,p) and the CPCM model are suitable for calculating pK a values of the substituted 1-phenyl-4-propylpiperazine. For the investigated compounds, a reasonable agreement between the experimental and calculated pK a values was also observed.