2-甲基-2-丙基4-{[(2-溴苄基)氨基]甲基}-1-哌啶羧酸酯 | 887581-75-1

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 哌啶类
• 中文名称: 2-甲基-2-丙基4-{[(2-溴苄基)氨基]甲基}-1-哌啶羧酸酯
• 中文别名: 1-哌啶羧酸,4-[[[(2-溴苯基)甲基]氨基]甲基]-,1,1-二甲基乙基酯
• 英文名称: 1-Boc-4-[(2-bromo-benzylamino)-methyl]-piperidine
• 英文别名: tert-butyl 4-[[(2-bromophenyl)methylamino]methyl]piperidine-1-carboxylate
• CAS: 887581-75-1
• 化学式: C₁₈H₂₇BrN₂O₂
• 分子量: 383.329
• InChiKey: VBXJXDOWEFFOQR-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.6
• 重原子数：
  23
• 可旋转键数：
  6
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.61
• 拓扑面积：
  41.6
• 氢给体数：
  1
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  2-甲基-2-丙基4-{[(2-溴苄基)氨基]甲基}-1-哌啶羧酸酯 、 乙酰氯 在 吡啶 作用下， 以 二氯甲烷 为溶剂， 反应 1.0h， 生成
  参考文献：
  名称：

  2′ Biaryl amides as novel and subtype selective M1 agonists. Part II: Further optimization and profiling

  摘要：

  Further optimization of the biaryl amide series via extensively exploring structure-activity relationships resulted in potent and subtype selective M-1 agonists exemplified by compounds 9a and 9j with good rat PK properties including CNS penetration. Synthesis, structure-activity relationships, subtype selectivity for M-1 over M2-5, and DMPK properties of these novel compounds are described. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2010.04.127
• 作为产物：
  描述：

  邻溴苯甲醛 、 1-叔丁氧羰基-4-氨甲基哌啶 在 三乙酰氧基硼氢化钠 作用下， 以 1,2-二氯乙烷 为溶剂， 反应 3.0h， 生成 2-甲基-2-丙基4-{[(2-溴苄基)氨基]甲基}-1-哌啶羧酸酯
  参考文献：
  名称：

  2′ Biaryl amides as novel and subtype selective M1 agonists. Part II: Further optimization and profiling

  摘要：

  Further optimization of the biaryl amide series via extensively exploring structure-activity relationships resulted in potent and subtype selective M-1 agonists exemplified by compounds 9a and 9j with good rat PK properties including CNS penetration. Synthesis, structure-activity relationships, subtype selectivity for M-1 over M2-5, and DMPK properties of these novel compounds are described. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2010.04.127

文献信息

• 2′ Biaryl amides as novel and subtype selective M1 agonists. Part II: Further optimization and profiling
  作者：Brian Budzik、Vincenzo Garzya、Dongchuan Shi、Graham Walker、Yann Lauchart、Adam J. Lucas、Ralph A. Rivero、Christopher J. Langmead、Jeannette Watson、Zining Wu、Ian T. Forbes、Jian Jin

  DOI：10.1016/j.bmcl.2010.04.127

  日期：2010.6

  Further optimization of the biaryl amide series via extensively exploring structure-activity relationships resulted in potent and subtype selective M-1 agonists exemplified by compounds 9a and 9j with good rat PK properties including CNS penetration. Synthesis, structure-activity relationships, subtype selectivity for M-1 over M2-5, and DMPK properties of these novel compounds are described. (C) 2010 Elsevier Ltd. All rights reserved.