1-(2-(4-((6-(benzyloxy)-2-(4-isopropylphenyl)benzo[b]thiophen-3-yl)oxy)phenoxy)ethyl)piperidine | 946077-41-4

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: 1-(2-(4-((6-(benzyloxy)-2-(4-isopropylphenyl)benzo[b]thiophen-3-yl)oxy)phenoxy)ethyl)piperidine
• CAS: 946077-41-4
• 化学式: C₃₇H₃₉NO₃S
• 分子量: 577.788
• InChiKey: BOJZFWZLFYISEC-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  9.93
• 重原子数：
  42.0
• 可旋转键数：
  11.0
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.3
• 拓扑面积：
  30.93
• 氢给体数：
  0.0
• 氢受体数：
  5.0

反应信息

• 作为反应物：
  描述：

  1-(2-(4-((6-(benzyloxy)-2-(4-isopropylphenyl)benzo[b]thiophen-3-yl)oxy)phenoxy)ethyl)piperidine 在 palladium dihydroxide 甲酸铵 作用下， 生成 2-(4-Isopropylphenyl)-3-(4-(2-(piperidin-1-yl)ethoxy)phenoxy)benzo[b]thiophen-6-ol
  参考文献：
  名称：

  Structure–activity relationships of SERMs optimized for uterine antagonism and ovarian safety

  摘要：

  Structure-activity relationship studies are described, which led to the discovery of novel selective estrogen receptor modulators (SERMs) for the potential treatment of uterine fibroids. The SAR studies focused on limiting brain exposure and were guided by computational properties. Compounds with limited impact on the HPO axis were selected using serum estrogen levels as a biomarker for ovarian stimulation. (c) 2007 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2007.04.044
• 作为产物：
  描述：

  苯并[b]噻吩-6-醇 在 palladium diacetate 氢氧化钾 、 titanium(III) chloride 、 potassium tert-butylate 、 双氧水 、 溴 、 sodium hydride 、 cesium fluoride 、 三氟乙酸 、 三环己基膦 作用下， 以 四氢呋喃 、 甲醇 、 氯仿 为溶剂， 生成 1-(2-(4-((6-(benzyloxy)-2-(4-isopropylphenyl)benzo[b]thiophen-3-yl)oxy)phenoxy)ethyl)piperidine
  参考文献：
  名称：

  Structure–activity relationships of SERMs optimized for uterine antagonism and ovarian safety

  摘要：

  Structure-activity relationship studies are described, which led to the discovery of novel selective estrogen receptor modulators (SERMs) for the potential treatment of uterine fibroids. The SAR studies focused on limiting brain exposure and were guided by computational properties. Compounds with limited impact on the HPO axis were selected using serum estrogen levels as a biomarker for ovarian stimulation. (c) 2007 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2007.04.044