1-benzyl piperazine dihydrobromide

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: 1-benzyl piperazine dihydrobromide
• 英文别名: 1-benzylpiperazinium bromide；1-Benzylpiperazine;hydrobromide
• 化学式: 2BrH*C₁₁H₁₆N₂
• 分子量: 338.085
• InChiKey: BZUJANDHJUQJNG-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.67
• 重原子数：
  14
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.45
• 拓扑面积：
  15.3
• 氢给体数：
  2
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  糠酸（呋喃甲酸） 、 1-benzyl piperazine dihydrobromide 在 盐酸-N-乙基-Nˊ-(3-二甲氨基丙基)碳二亚胺 、 三乙胺 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 0.25h， 以41%的产率得到(4-benzylpiperazin-1-yl)(furan-2-yl)methanone
  参考文献：
  名称：

  Inhibition of noroviruses by piperazine derivatives

  摘要：

  There is currently an unmet need for the development of small-molecule therapeutics for norovirus infection. The piperazine scaffold, a privileged structure embodied in many pharmacological agents, was used to synthesize an array of structurally-diverse derivatives which were screened for anti-norovius activity in a cell-based replicon system. The studies described herein demonstrate for the first time that functionalized piperazine derivatives possess anti-norovirus activity. Furthermore, these studies have led to the identification of two promising compounds (6a and 9I) that can be used as a launching pad for the optimization of potency, cytotoxicity, and drug-like characteristics. (C) 2011 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2011.10.122

文献信息

• Preparation, crystal structure and vibrational spectra of N-benzylpiperaziniumpentahalodimercury(II) complexes: (NbzpipzH)Hg2X5 (X = Cl, Br)
  作者：A. Albinati、S.V. Meille、F. Cariati、G. Marcotrigiano、L. Menabue、G.C. Pellacani

  DOI：10.1016/s0020-1693(00)91963-7

  日期：1980.1

  coordination around the other mercury is tetrahedrically distorted and involves one terminal and two bridged chlorine atoms and one molecule of N-benzylpiperazinium monocation. Far-infrared and Raman spectra are interpreted on the grounds of the crystal structure of compounds suggesting a relation between the values of a mercuryhalogen stretching frequencies and the related bond distances.

  摘要报道了新的汞（II）化合物（NbzpipzH）Hg 2 X 5（NbzpipzH = N-苄基哌嗪单阳离子； X = Cl，Br）的制备。描述了通过三维单晶X射线分析确定（NbzpipzH）Hg 2 Cl 5的结构。该结构包含两个不同的汞原子。其中之一与两个氯原子和两个桥连的氯原子共价键合，且接触时间长。其他汞周围的配位是四面体扭曲的，涉及一个末端和两个桥连的氯原子和一个N-苄基哌嗪单阳离子分子。远红外光谱和拉曼光谱是根据化合物的晶体结构来解释的，暗示了汞-卤素拉伸频率的值与相关键距之间的关系。
• Cyclosulfamide-based derivatives as inhibitors of noroviruses
  作者：Dengfeng Dou、Sivakoteswara R. Mandadapu、Kevin R. Alliston、Yunjeong Kim、Kyeong-Ok Chang、William C. Groutas

  DOI：10.1016/j.ejmech.2011.10.019

  日期：2012.1

  An optimization campaign focused on improving pharmacological activity and physicochemical properties of a recently-identified class of cyclosulfamide-based norovirus inhibitors has been carried out. Dimeric compound 4 was found to be a similar to 10-fold more potent norovirus inhibitor (ED50 0.4 mu M) compared to the original hit, however, isonipecotic acid ester derivatives 7e and 10a were shown to have superior therapeutic indices. (C) 2011 Elsevier Masson SAS. All rights reserved.
• Structural Diversity in Thallium Chemistry. Part VI
  作者：Anthony Linden、Alexander Petridis、Bruce D. James

  DOI：10.1002/hlca.200800316

  日期：2009.1

  Abstractmagnified imageNew bromothallate(III) complexes have been synthesized using eleven organoammonium cations related to others employed previously. The crystal structure determinations of eight of these have been performed. The diethylenetriammonium cation yields the first compound containing [TlBr6]3− as the only anionic species, while the N,N,N′,N″,N″‐pentamethyldiethylenetriammonium cation gave a mixed salt containing discrete [TlBr4]− and Br− ions, in which the [TlBr4]− unit does not participate in hydrogen bonding. In the pyrazolinium mixed salt, both the [TlBr4]− and Br− ions are hydrogen‐bonded to cations and disposed in an arrangement similar to a [Tl2Br9]3− unit. The triethylenediammonium dication gives a compound in which a highly distorted trigonal bipyramidal [TlBr5]2− system is present, while the 1‐benzylpiperazinium compound also shows a very weak [TlBr4]− and Br− interaction. Six other monovalent cations provided [TlBr4]− derivatives that were characterized either crystallographically or via their Raman spectra. In a comprehensive structural summary, the various interactions between cations and bromothallate(III) anionic groupings, giving rise to the structural diversity described in this and previous reports, are discussed in terms of the cation charge, quaternization and steric influence, NH⋅⋅⋅Br hydrogen bonding, and secondary bonds present in the compounds.
• US4292321A
  申请人：——

  公开号：US4292321A

  公开（公告）日：1981-09-29
• US4364954A
  申请人：——

  公开号：US4364954A

  公开（公告）日：1982-12-21