1-[4-[(3,5-Ditert-butyl-4-methoxyphenyl)methyl]piperazin-1-yl]-6,6-bis(4-fluorophenyl)hexan-1-one | 667936-32-5

• 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: 1-[4-[(3,5-Ditert-butyl-4-methoxyphenyl)methyl]piperazin-1-yl]-6,6-bis(4-fluorophenyl)hexan-1-one
• CAS: 667936-32-5
• 化学式: C₃₈H₅₀F₂N₂O₂
• 分子量: 604.824
• InChiKey: WFWWRMLXRXPPQR-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  9.3
• 重原子数：
  44
• 可旋转键数：
  12
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  32.8
• 氢给体数：
  0
• 氢受体数：
  5

反应信息

• 作为产物：
  描述：

  tert-butyl 4-(3,5-di-tert-butyl-4-methoxybenzyl)piperazine-1-carboxylate 在 4-二甲氨基吡啶 、 盐酸-N-乙基-Nˊ-(3-二甲氨基丙基)碳二亚胺 、 三氟乙酸 作用下， 以 二氯甲烷 为溶剂， 生成 1-[4-[(3,5-Ditert-butyl-4-methoxyphenyl)methyl]piperazin-1-yl]-6,6-bis(4-fluorophenyl)hexan-1-one
  参考文献：
  名称：

  Structure–activity relationships of trimethoxybenzyl piperazine N-type calcium channel inhibitors

  摘要：

  We previously reported the small organic N-type calcium channel blocker NP078585 that while efficacious in animal models for pain, exhibited modest L-type calcium channel selectivity and substantial off-target inhibition against the hERG potassium channel. Structure-activity studies to optimize NP078585 preclinical properties resulted in compound 16, which maintained high potency for N-type calcium channel blockade, and possessed excellent selectivity over the hERG (similar to 120-fold) and L-type (similar to 3600-fold) channels. Compound 16 shows significant anti-hyperalgesic activity in the spinal nerve ligation model of neuropathic pain and is also efficacious in the rat formalin model of inflammatory pain. (C) 2012 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2012.04.054

文献信息

• Calcium channel inhibitors comprising benzhydril spaced from piperazine
  申请人：NeuroMed Technologies, Inc.

  公开号：US20040044004A1

  公开（公告）日：2004-03-04

  Certain piperazine substituted compounds are described which are useful in altering calcium channel activity.

  描述了一些有用于改变钙通道活性的哌嗪取代化合物。
• EP1611116A2
  申请人：——

  公开号：EP1611116A2

  公开（公告）日：2006-01-04
• COMBINATION THERAPY COMPRISING AN N-TYPE CALCIUM CHANNEL BLOCKER FOR THE ALLEVIATION OF PAIN
  申请人：Neuromed Pharmaceuticals, Ltd.

  公开号：EP1871372A1

  公开（公告）日：2008-01-02
• Combination Therapy for Relief of Pain
  申请人：Snutch Terrance P.

  公开号：US20080300262A1

  公开（公告）日：2008-12-04

  The present invention relates to analgesic compositions comprising a non-peptidyl N-type calcium channel blocker, and at least one other analgesic compound, and to methods of using N-type calcium channel blockers in combination with at least one other pain-relieving compound that alleviates pain through a mechanism other than N-type calcium channel blockage, or with a non-pharmacological therapeutic protocol.
• US6943168B2
  申请人：——

  公开号：US6943168B2

  公开（公告）日：2005-09-13