12-(16-Benzyl-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl)-1-[4-[1-[12-(16-benzyl-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl)dodecanoyl]piperidin-4-yl]piperidin-1-yl]dodecan-1-one | 1007834-18-5

• 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: 12-(16-Benzyl-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl)-1-[4-[1-[12-(16-benzyl-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl)dodecanoyl]piperidin-4-yl]piperidin-1-yl]dodecan-1-one
• 英文别名: 12-(16-benzyl-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl)-1-[4-[1-[12-(16-benzyl-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl)dodecanoyl]piperidin-4-yl]piperidin-1-yl]dodecan-1-one
• CAS: 1007834-18-5
• 化学式: C₇₂H₁₂₄N₆O₁₀
• 分子量: 1233.81
• InChiKey: SBQDKLGHRNSENS-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  10.7
• 重原子数：
  88
• 可旋转键数：
  29
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.81
• 拓扑面积：
  127
• 氢给体数：
  0
• 氢受体数：
  14

反应信息

• 作为产物：
  描述：

  1,1'-([4,4'-bipiperidine]-1,1'-diyl)bis(12-bromododecan-1-one) 、 N-benzyl-4,13-diaza-18-crown-6 在 sodium carbonate 、 potassium iodide 作用下， 以 n-PrCN 为溶剂， 反应 72.0h， 以38%的产率得到12-(16-Benzyl-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl)-1-[4-[1-[12-(16-benzyl-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl)dodecanoyl]piperidin-4-yl]piperidin-1-yl]dodecan-1-one
  参考文献：
  名称：

  Heterocyclic Amide Hydraphile Synthetic Cation Transporters

  摘要：

  A family of hydraphile ionophores has been prepared in which various approximately CH(2)N approximately to approximately CON approximately replacements have been made to assess the effect on Na(+) transport through phospholipid bilayers. When the central relay (see graphical abstract) was a third macrocycle, symmetrical carbonyl for methylene replacements enhanced activity, but the presence of four or six amide residues diminished transport. When a pair of amides was incorporated into compounds having a 4,4'-bipiperidyl central relay, both significant increases and decreases were observed depending upon the amide positions. The presence of amides alters both the donor group type and strength and the conformation of the structural unit in which it occurs. These changes are shown to depend on the liposomes in which the Na(+) release studies were conducted. These changes are shown to affect the toxicity of the hydraphiles to E. coli.

  DOI：

  10.3987/com-07-s(u)62

文献信息

• Heterocyclic Amide Hydraphile Synthetic Cation Transporters
  作者：George W. Gokel、Wei Wang、Carl R. Yamnitz

  DOI：10.3987/com-07-s(u)62

  日期：——

  A family of hydraphile ionophores has been prepared in which various approximately CH(2)N approximately to approximately CON approximately replacements have been made to assess the effect on Na(+) transport through phospholipid bilayers. When the central relay (see graphical abstract) was a third macrocycle, symmetrical carbonyl for methylene replacements enhanced activity, but the presence of four or six amide residues diminished transport. When a pair of amides was incorporated into compounds having a 4,4'-bipiperidyl central relay, both significant increases and decreases were observed depending upon the amide positions. The presence of amides alters both the donor group type and strength and the conformation of the structural unit in which it occurs. These changes are shown to depend on the liposomes in which the Na(+) release studies were conducted. These changes are shown to affect the toxicity of the hydraphiles to E. coli.