4-benzylpiperidinium 4-benzylpiperidine-1-carbodithioate | 1198020-11-9

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 哌啶类
• 英文名称: 4-benzylpiperidinium 4-benzylpiperidine-1-carbodithioate
• 英文别名: 4-Benzylpiperidine;4-benzylpiperidine-1-carbodithioic acid
• CAS: 1198020-11-9
• 化学式: C₁₂H₁₇N*C₁₃H₁₇NS₂
• 分子量: 426.69
• InChiKey: YIVNZFQYPKUNIT-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.38
• 重原子数：
  29
• 可旋转键数：
  4
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.48
• 拓扑面积：
  48.4
• 氢给体数：
  2
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  4-benzylpiperidinium 4-benzylpiperidine-1-carbodithioate 、 二丁基二氯化锡 以 甲醇 为溶剂， 以77%的产率得到chlorodibutyltin(IV) 4-benzylpiperidine-1-carbodithioate
  参考文献：
  名称：

  New dimeric, trimeric and supramolecular organotin(IV) dithiocarboxylates: Synthesis, structural characterization and biocidal activities

  摘要：

  Some new tri-, chlorodi- and diorganotin(IV) dithiocarboxylates (1-10) of 4-benzylpiperidine-1-carbodithioate ligand (L), with general formulae R3SnL {R = n-C4H9 (1), C6H11 (2), CH3 (3) and C6H5 (4)}, R2SnClL {R = n-C4H9 (5), C2H5 (7), CH3 (9)} and R2SnL2 {R = n-C4H9 (6), C2H5 (8), CH3 (10)}, have been synthesized by the reaction of organotin(IV) chlorides with the ligand-salt in the appropriate molar ratio. Elemental analysis, Raman, IR, multinuclear NMR (H-1, C-13 and Sn-119) and X-ray crystallographic studies have been undertaken to elucidate the structures of the complexes, both in solution and in solid state. Single-crystal X-ray diffraction study indicate trimeric, dimeric, supramolecular cyclic and supramolecular zig-zag chain structures for complexes 2, 4, 6 and 9, respectively. Square-pyramidal geometry is attributed to complex 9 on the basis of the tau value (0.4). A subsequent antimicrobial study indicates that the compounds are biologically active. (c) 2009 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.poly.2009.07.025

文献信息

• New dimeric, trimeric and supramolecular organotin(IV) dithiocarboxylates: Synthesis, structural characterization and biocidal activities
  作者：Zia-ur-Rehman、Niaz Muhammad、Shaukat Shuja、Saqib Ali、Ian S. Butler、Auke Meetsma、Momin Khan

  DOI：10.1016/j.poly.2009.07.025

  日期：2009.11

  Some new tri-, chlorodi- and diorganotin(IV) dithiocarboxylates (1-10) of 4-benzylpiperidine-1-carbodithioate ligand (L), with general formulae R3SnL R = n-C4H9 (1), C6H11 (2), CH3 (3) and C6H5 (4)}, R2SnClL R = n-C4H9 (5), C2H5 (7), CH3 (9)} and R2SnL2 R = n-C4H9 (6), C2H5 (8), CH3 (10)}, have been synthesized by the reaction of organotin(IV) chlorides with the ligand-salt in the appropriate molar ratio. Elemental analysis, Raman, IR, multinuclear NMR (H-1, C-13 and Sn-119) and X-ray crystallographic studies have been undertaken to elucidate the structures of the complexes, both in solution and in solid state. Single-crystal X-ray diffraction study indicate trimeric, dimeric, supramolecular cyclic and supramolecular zig-zag chain structures for complexes 2, 4, 6 and 9, respectively. Square-pyramidal geometry is attributed to complex 9 on the basis of the tau value (0.4). A subsequent antimicrobial study indicates that the compounds are biologically active. (c) 2009 Elsevier Ltd. All rights reserved.