• 主题
高级搜索  >
历史搜索 清空历史
首页> 外文期刊>Crystal growth & design >Structural Characterization and Rationalization of Formation, Stability, and Transformations of Benperidol Solvates
【24h】

Structural Characterization and Rationalization of Formation, Stability, and Transformations of Benperidol Solvates

机译：Benperidol溶剂化物的结构表征和形成，稳定性和转化的合理化

获取原文
获取原文并翻译 | 示例
           
页面导航
  • 摘要
  • 著录项
  • 相似文献
  • 相关主题

摘要

Experimental and theoretical characterization and studies of phase transitions and stability of the solvates obtained in solvate screening of the pharmaceutical compound benperidol were performed to rationalize and understand the solvate formation, stability, and phase transitions occurring during their desolvation. The solvate screening revealed that benperidol can form 11 solvates, including two sets of isostructural solvates. The analysis of the solvate crystal structures and molecular properties indicated that benperidol solvate formation is mainly driven by the complications during packing of benperidol molecules in an energetically efficient way in the absence of solvent molecules, as well as by the compensation of an insufficient number of hydrogen bond donor moieties. Analysis of solvate structures, particularly those of isostructural solvates, revealed that both the possible interactions and the size and shape of the solvent molecules were important factors in solvate formation. Stability of the solvate was proved to be associated with the intermolecular interaction energies in the crystal structure. Desolvation studies of benperidol solvates identified two forces determining the polymorph obtained after desolvation: structural similarity with the solvate and the thermodynamic stability.
机译：进行了实验和理论表征以及在药物化合物苯培立醇的溶剂化物筛选中获得的溶剂化物的相变和稳定性的研究，以合理化和了解在其去溶剂化过程中发生的溶剂化物的形成，稳定性和相变。溶剂合物筛选显示，苯培立醇可形成11种溶剂合物，包括两组同构溶剂合物。对溶剂化物晶体结构和分子性质的分析表明，苄哌啶醇溶剂化物的形成主要是由于在没有溶剂分子的情况下以能量有效的方式高效浓缩苄哌啶醇分子的包装过程中的并发症，以及对不足数量的氢的补偿所致。债券供体部分。对溶剂化物结构，特别是同构溶剂化物的分析表明，可能的相互作用以及溶剂分子的大小和形状都是形成溶剂化物的重要因素。溶剂合物的稳定性被证明与晶体结构中的分子间相互作用能有关。苯哌啶醇溶剂化物的去溶剂化研究确定了确定去溶剂后获得的多晶型物的两个作用力：与溶剂化物的结构相似性和热力学稳定性。

著录项

相似文献

  • 外文文献
  • 中文文献
  • 专利
获取原文

客服邮箱：kefu@zhangqiaokeyan.com

京公网安备：11010802029741号 ICP备案号：京ICP备15016152号-6 六维联合信息科技 (北京) 有限公司©版权所有

  • 客服微信

  • 服务号