1,1-Dimethylethyl 2-[[1-[(4-methylphenyl)sulfonyl]-1H-indol-2-yl]methyl]-4-(phenylmethyl)-1-piperazinecarboxylate | 489437-73-2

• 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: 1,1-Dimethylethyl 2-[[1-[(4-methylphenyl)sulfonyl]-1H-indol-2-yl]methyl]-4-(phenylmethyl)-1-piperazinecarboxylate
• 英文别名: tert-butyl 4-benzyl-2-[[1-(4-methylphenyl)sulfonylindol-2-yl]methyl]piperazine-1-carboxylate
• CAS: 489437-73-2
• 化学式: C₃₂H₃₇N₃O₄S
• 分子量: 559.7
• InChiKey: URPQVHPJOUNOGA-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：
  5.0
• sp3杂化的碳原子比例：
  0.34
• 拓扑面积：
  80.2
• 氢给体数：
  0
• 氢受体数：
  5

文献信息

• Piperazine oxime dervatives having nk-1 receptor antagonistic activity
  申请人：——

  公开号：US20040176389A1

  公开（公告）日：2004-09-09

  The present invention relates to a group of novel piperazine oxime derivatives having interesting NK-1 antagonistic activity. The invention relates to compounds of the general formula (1) wherein: X represents phenyl or pyridyl substituted with 1 or 2 substituents from the group CH 3 , CF 3 , OCH 3 , halogen, cyano and 5-CF 3 -tetrazol-1-yl; Y represents 2- or 3-indolyl, phenyl, 7-aza-indol-3-yl or 3-indazolyl, 2-naphthyl, 3-benzo[b]thiophenyl, 2-benzofuranyl, which groups may be substituted with one or more halogen or alkyl (1-3C); n has the value 0-3; m has the value 0-2; R 1 represents NH 2 , NH-alkyl (1-3C), dialkyl (1-3C)N, morpholino or morpholino substituted with one or two methyl and/or methoxymethyl groups, thiomorpholino, 1,1-dioxothiomorpholino, 2-, 3- or 4-pyridyl or 4-CH 3 -piperazinyl; R 2 is hydrogen, alkyl (1-4C) or phenyl, or R 2 together with (CH 2 ) m wherein m is 1, and the intermediate carbon nitrogen and oxygen atoms forms an isoxazolyl or a 4,5-dihydroisoxazolyl group; R 3 and R 4 independently represent hydrogen or methyl, or R 3 and R 4 together are oxygen. The invention also relates to a method for the preparation of the novel compounds, and to pharmaceutical compositions comprising compounds with formula (1) as an active ingredient and the use of these compounds for the treatment of disorders in which neurokinin-1 receptors are involved. 1

  本发明涉及一组新型哌嗪肟衍生物，具有有趣的NK-1拮抗活性。该发明涉及一般式（1）的化合物，其中：X代表苯基或吡啶基，被1或2个取代基取代，所述取代基来自CH3、CF3、O 、卤素、氰基和5- -四唑-1-基；Y代表2-或3-吲哚基、苯基、7-氮杂吲哚-3-基或3-吲唑基、2-萘基、3-苯并[b]噻吩基、2-苯并呋喃基，这些基团可以被一个或多个卤素或烷基（1-3C）取代；n的值为0-3；m的值为0-2；R1代表NH2、NH-烷基（1-3C）、二烷基（1-3C）N、吗啉基或被一个或两个甲基和/或甲氧基甲基取代的吗啉基、硫代吗啉基、1,1-二氧硫代吗啉基、2-、3-或4-吡啶基或4- -哌嗪基；R2是氢、烷基（1-4C）或苯基，或R2与(CH2)m（其中m为1）一起，中间的碳氮和氧原子形成异噁唑基或4,5-二氢异噁唑基；R3和R4独立地代表氢或甲基，或R3和R4一起代表氧。该发明还涉及一种制备新化合物的方法，以及包含式（1）化合物作为活性成分的药物组合物和这些化合物用于治疗涉及神经激肽-1受体的疾病的用途。
• PIPERAZINE OXIME DERIVATIVES HAVING NK-1 RECEPTOR ANTAGONISTIC ACTIVITY
  申请人：Solvay Pharmaceuticals B.V.

  公开号：EP1406894B1

  公开（公告）日：2004-12-22
• US7094779B2
  申请人：——

  公开号：US7094779B2

  公开（公告）日：2006-08-22