Methyl 4-[[(3,5-dichlorobenzoyl)amino]methyl]-1-[(3-methoxyphenyl)methyl]piperidine-4-carboxylate | 1338251-95-8

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 哌啶类
• 英文名称: Methyl 4-[[(3,5-dichlorobenzoyl)amino]methyl]-1-[(3-methoxyphenyl)methyl]piperidine-4-carboxylate
• CAS: 1338251-95-8
• 化学式: C₂₃H₂₆Cl₂N₂O₄
• 分子量: 465.376
• InChiKey: RORMPOQGQPWLOK-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.1
• 重原子数：
  31
• 可旋转键数：
  8
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.39
• 拓扑面积：
  67.9
• 氢给体数：
  1
• 氢受体数：
  5

反应信息

• 作为产物：
  描述：

  N-Boc-4-氰基哌啶-4-甲酸甲酯 在 盐酸 、 platinum(IV) oxide 、 氢气 、 三乙胺 、 sodium iodide 作用下， 以 二氯甲烷 、 溶剂黄146 、 乙酸乙酯 、 乙腈 为溶剂， 生成 Methyl 4-[[(3,5-dichlorobenzoyl)amino]methyl]-1-[(3-methoxyphenyl)methyl]piperidine-4-carboxylate
  参考文献：
  名称：

  Synthesis and biological evaluation of 4-piperidinecarboxylate and 4-piperidinecyanide derivatives for T-type calcium channel blockers

  摘要：

  To obtain selective and potent inhibitor for T-type calcium channel by ligand based drug design, 4-piperidinecarboxylate and 4-piperidinecyanide derivatives were prepared and evaluated for in vitro and in vivo activity against alpha(1G) calcium channel. Among them, several compounds showed good T-type calcium channel inhibitory activity and minimal off-target activity over hERG channel (% inhibition at 10 mu M = 61.85-71.99, hERG channel IC50 = 1.57 +/- 0.14-4.98 +/- 0.36 mu M). Selected compound 31a was evaluated on SNL model of neuropathic pain and showed inhibitory effect on mechanical allodynia. (C) 2011 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2011.07.087

文献信息

• Synthesis and biological evaluation of 4-piperidinecarboxylate and 4-piperidinecyanide derivatives for T-type calcium channel blockers
  作者：Hyun Min Woo、Yun Suk Lee、Eun Joo Roh、Seon Hee Seo、Chi Man Song、Hye Jin Chung、Ae Nim Pae、Kye Jung Shin

  DOI：10.1016/j.bmcl.2011.07.087

  日期：2011.10

  To obtain selective and potent inhibitor for T-type calcium channel by ligand based drug design, 4-piperidinecarboxylate and 4-piperidinecyanide derivatives were prepared and evaluated for in vitro and in vivo activity against alpha(1G) calcium channel. Among them, several compounds showed good T-type calcium channel inhibitory activity and minimal off-target activity over hERG channel (% inhibition at 10 mu M = 61.85-71.99, hERG channel IC50 = 1.57 +/- 0.14-4.98 +/- 0.36 mu M). Selected compound 31a was evaluated on SNL model of neuropathic pain and showed inhibitory effect on mechanical allodynia. (C) 2011 Elsevier Ltd. All rights reserved.