3-<3-Piperidino-propionyl>-benzothiophen | 129047-93-4

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并噻吩类
• 英文名称: 3-<3-Piperidino-propionyl>-benzothiophen
• 英文别名: 1-benzo[b]thiophen-3-yl-3-piperidin-1-yl-propan-1-one；1-benzo[b]thiophen-3-yl-3-piperidino-propan-1-one；1-Benzo[b]thiophen-3-yl-3-piperidino-propan-1-on；1-(1-Benzothien-3-yl)-3-(1-piperidinyl)-1-propanone；1-(1-benzothiophen-3-yl)-3-piperidin-1-ylpropan-1-one
• CAS: 129047-93-4
• 化学式: C₁₆H₁₉NOS
• 分子量: 273.399
• InChiKey: IVQOCTZDCXKGHW-UHFFFAOYSA-N

物化性质

• 沸点：
  438.0±25.0 °C(Predicted)
• 密度：
  1.165±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.6
• 重原子数：
  19
• 可旋转键数：
  4
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.44
• 拓扑面积：
  48.6
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  3-<3-Piperidino-propionyl>-benzothiophen 在 三乙基硅烷 、 sodium tetrahydroborate 、 正丁基锂 、 三氟乙酸 作用下， 以 乙醇 为溶剂， 反应 0.5h， 生成
  参考文献：
  名称：

  Structure-activity relationships of a series of benzothiophene-derived NPY Y1 antagonists: Optimization of the C-2 side chain

  摘要：

  A series of benzo[b]thiophene-derived NPY-1 receptor antagonists is described. Systematic modification of the C-2 substituent afforded a 1000-fold range in Y1 receptor affinity. Appropriate substitution at the ortho and para positions of the C-2 phenyl ether produced a synergistic effect on Y1 binding affinity, which led to the discovery of the most active ligands, 12t (K-i = 15 nM), 12u (K-i = 11 nM), and 12v (K-i = 13 nM). (C) 1999 Elsevier Science Ltd. An rights reserved.

  DOI：

  10.1016/s0960-894x(99)00019-0
• 作为产物：
  描述：

  哌啶 、 3-乙酰硫茚 在 聚合甲醛 作用下， 生成 3-<3-Piperidino-propionyl>-benzothiophen
  参考文献：
  名称：

  Antispasmodics. VI.¹ Additional Substituted Beta Amino Ketones

  摘要：

  DOI：

  10.1021/ja01164a126

文献信息

• Antispasmodics. VI.¹ Additional Substituted Beta Amino Ketones
  作者：J. J. Denton、H. P. Schedl、W. B. Neier、Mary Brookfield

  DOI：10.1021/ja01164a126

  日期：1950.8
• Structure-activity relationships of a series of benzothiophene-derived NPY Y1 antagonists: Optimization of the C-2 side chain
  作者：Thomas C. Britton、Patrick G. Spinazze、Philip A. Hipskind、Dennis M. Zimmerman、Hamideh Zarrinmayeh、Douglas A. Schober、Donald R. Gehlert、Robert F. Bruns

  DOI：10.1016/s0960-894x(99)00019-0

  日期：1999.2

  A series of benzo[b]thiophene-derived NPY-1 receptor antagonists is described. Systematic modification of the C-2 substituent afforded a 1000-fold range in Y1 receptor affinity. Appropriate substitution at the ortho and para positions of the C-2 phenyl ether produced a synergistic effect on Y1 binding affinity, which led to the discovery of the most active ligands, 12t (K-i = 15 nM), 12u (K-i = 11 nM), and 12v (K-i = 13 nM). (C) 1999 Elsevier Science Ltd. An rights reserved.