[6-Methoxy-2-(4-methoxy-phenyl)-benzo[b]thiophen-3-yl]-{4-[4-(4-nitro-benzyl)-piperazin-1-yl]-phenyl}-methanone | 849662-57-3

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: [6-Methoxy-2-(4-methoxy-phenyl)-benzo[b]thiophen-3-yl]-{4-[4-(4-nitro-benzyl)-piperazin-1-yl]-phenyl}-methanone
• CAS: 849662-57-3
• 化学式: C₃₄H₃₁N₃O₅S
• 分子量: 593.703
• InChiKey: UDCZEGMUUIIOBT-UHFFFAOYSA-N

物化性质

• 沸点：
  799.8±60.0 °C(Predicted)
• 密度：
  1.296±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  7.05
• 重原子数：
  43.0
• 可旋转键数：
  9.0
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.21
• 拓扑面积：
  85.15
• 氢给体数：
  0.0
• 氢受体数：
  8.0

反应信息

• 作为反应物：
  描述：

  [6-Methoxy-2-(4-methoxy-phenyl)-benzo[b]thiophen-3-yl]-{4-[4-(4-nitro-benzyl)-piperazin-1-yl]-phenyl}-methanone 在 三氯化铝 、 乙硫醇 作用下， 生成 [6-Hydroxy-2-(4-hydroxy-phenyl)-benzo[b]thiophen-3-yl]-{4-[4-(4-nitro-benzyl)-piperazin-1-yl]-phenyl}-methanone
  参考文献：
  名称：

  Benzothiophenes containing a piperazine side chain as selective ligands for the estrogen receptor α and their bioactivities in vivo

  摘要：

  The synthesis of benzothiophenes containing a piperazine side chain and their binding affinities for estrogen receptors are described. These compounds bearing piperazine side chains were identified to be high-affinity ligands with high selectivity for ER alpha subtype. They were also potent agonists in bone tissue. (c) 2005 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2004.12.074
• 作为产物：
  描述：

  对氟苯甲酰氯 在 palladium on activated charcoal 三氯化铝 、 TEA 、 甲酸铵 作用下， 以 四氢呋喃 、 N-甲基吡咯烷酮 、 甲醇 、 二氯甲烷 为溶剂， 反应 21.5h， 生成 [6-Methoxy-2-(4-methoxy-phenyl)-benzo[b]thiophen-3-yl]-{4-[4-(4-nitro-benzyl)-piperazin-1-yl]-phenyl}-methanone
  参考文献：
  名称：

  Benzothiophenes containing a piperazine side chain as selective ligands for the estrogen receptor α and their bioactivities in vivo

  摘要：

  The synthesis of benzothiophenes containing a piperazine side chain and their binding affinities for estrogen receptors are described. These compounds bearing piperazine side chains were identified to be high-affinity ligands with high selectivity for ER alpha subtype. They were also potent agonists in bone tissue. (c) 2005 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2004.12.074