Tert-butyl 4-[4-(3-cyanophenyl)phenyl]-4-[3-(3,4-difluoroanilino)-3-oxopropyl]piperidine-1-carboxylate | 538323-78-3

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: Tert-butyl 4-[4-(3-cyanophenyl)phenyl]-4-[3-(3,4-difluoroanilino)-3-oxopropyl]piperidine-1-carboxylate
• CAS: 538323-78-3
• 化学式: C₃₂H₃₃F₂N₃O₃
• 分子量: 545.629
• InChiKey: TWRDANZZVGJFBH-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6.1
• 重原子数：
  40
• 可旋转键数：
  8
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.34
• 拓扑面积：
  82.4
• 氢给体数：
  1
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  Tert-butyl 4-[4-(3-cyanophenyl)phenyl]-4-[3-(3,4-difluoroanilino)-3-oxopropyl]piperidine-1-carboxylate 在 三氟乙酸 作用下， 以 二氯甲烷 为溶剂， 生成 3-[4-[4-(3-cyanophenyl)phenyl]piperidin-4-yl]-N-(3,4-difluorophenyl)propanamide
  参考文献：
  名称：

  Synthesis and structure–activity relationships of piperidine-based melanin-concentrating hormone receptor 1 antagonists

  摘要：

  Isosteric replacement of the urea group of lead compound 1 led to novel substituted piperidine phenylamide analogues. SAR on the electron-induced effects of various linkers as well as substituents on the phenyl rings and the piperidine nitrogen has been investigated. Many single-digit nanomolar MCH R1 antagonists have been identified from this series. (c) 2006 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2006.04.061
• 作为产物：
  描述：

  1-苄基-4-氰基-4-苯基哌啶盐酸盐 在 palladium dihydroxide 四(三苯基膦)钯 、 正丁基锂 、 甲烷磺酸 、 3,5-dibromohydantoin 、 甲酸铵 、 sodium hydride 、 二异丁基氢化铝 、 sodium carbonate 作用下， 以 四氢呋喃 、 甲醇 、 二氯甲烷 、 甲苯 为溶剂， 反应 3.0h， 生成 Tert-butyl 4-[4-(3-cyanophenyl)phenyl]-4-[3-(3,4-difluoroanilino)-3-oxopropyl]piperidine-1-carboxylate
  参考文献：
  名称：

  Synthesis and structure–activity relationships of piperidine-based melanin-concentrating hormone receptor 1 antagonists

  摘要：

  Isosteric replacement of the urea group of lead compound 1 led to novel substituted piperidine phenylamide analogues. SAR on the electron-induced effects of various linkers as well as substituents on the phenyl rings and the piperidine nitrogen has been investigated. Many single-digit nanomolar MCH R1 antagonists have been identified from this series. (c) 2006 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2006.04.061

文献信息

• Synthesis and structure–activity relationships of piperidine-based melanin-concentrating hormone receptor 1 antagonists
  作者：Wen-Lian Wu、Duane A. Burnett、Richard Spring、Li Qiang、Thavalakulamgara K. Sasikumar、Martin S. Domalski、William J. Greenlee、Kim O’Neill、Brian E. Hawes

  DOI：10.1016/j.bmcl.2006.04.061

  日期：2006.7

  Isosteric replacement of the urea group of lead compound 1 led to novel substituted piperidine phenylamide analogues. SAR on the electron-induced effects of various linkers as well as substituents on the phenyl rings and the piperidine nitrogen has been investigated. Many single-digit nanomolar MCH R1 antagonists have been identified from this series. (c) 2006 Elsevier Ltd. All rights reserved.