1-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-(3,4-dichlorophenyl)-5-formyl-2(Z)-pentanone O-methyl-oxime | 184970-05-6

• 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-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-(3,4-dichlorophenyl)-5-formyl-2(Z)-pentanone O-methyl-oxime
• CAS: 184970-05-6
• 化学式: C₂₁H₁₇Cl₂F₆NO₃
• 分子量: 516.267
• InChiKey: HJLUXMLNZOYTHF-NDZAJKAJSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6.92
• 重原子数：
  33.0
• 可旋转键数：
  9.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.33
• 拓扑面积：
  47.89
• 氢给体数：
  0.0
• 氢受体数：
  4.0

反应信息

• 作为反应物：
  描述：

  1-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-(3,4-dichlorophenyl)-5-formyl-2(Z)-pentanone O-methyl-oxime 在 3 A mol. siev 、 sodium cyanoborohydride 、 锌 作用下， 以 2,2,2-三氟乙醇 为溶剂， 生成 2-(4-{5-(3,5-Bis-trifluoromethyl-benzyloxy)-3-(3,4-dichloro-phenyl)-4-[(Z)-methoxyimino]-pentyl}-piperazin-1-yl)-N-(tetrahydro-furan-2-ylmethyl)-acetamide
  参考文献：
  名称：

  Synthesis and NK1/NK2 receptor activity of substituted-4(Z)-(methoxyimino)pentyl-1-piperazines

  摘要：

  A series of 5-[(3,5-bis(trifluoromethyl)phenyl)methoxy]3-(3,4-dichlorophenyl)-4(Z)-(methoxyimino)pentyl-1-piperazines was prepared and their affinity for the NK1 and NK2 receptors investigated. Compounds 7f: 10o, 10r, and 10s were found to be our most potent inhibitors. (C) 2000 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(00)00464-9
• 作为产物：
  描述：

  1-(3,5-Bis-trifluoromethyl-benzyloxy)-3-(3,4-dichloro-phenyl)-5-hydroxy-pentan-2-one O-methyl-oxime 在 草酰氯 、 二甲基亚砜 、 三乙胺 作用下， 以 二氯甲烷 为溶剂， 以100%的产率得到1-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-(3,4-dichlorophenyl)-5-formyl-2(Z)-pentanone O-methyl-oxime
  参考文献：
  名称：

  Synthesis and NK1/NK2 receptor activity of substituted-4(Z)-(methoxyimino)pentyl-1-piperazines

  摘要：

  A series of 5-[(3,5-bis(trifluoromethyl)phenyl)methoxy]3-(3,4-dichlorophenyl)-4(Z)-(methoxyimino)pentyl-1-piperazines was prepared and their affinity for the NK1 and NK2 receptors investigated. Compounds 7f: 10o, 10r, and 10s were found to be our most potent inhibitors. (C) 2000 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(00)00464-9

文献信息

• Synthesis of substituted 4(Z)-(methoxyimino)pentyl-1-piperidines as dual NK1/NK2 inhibitors
  作者：Pauline C Ting、Joe F Lee、John C Anthes、Neng-Yang Shih、John J Piwinski

  DOI：10.1016/s0960-894x(00)00702-2

  日期：2001.2

  The NK1 and NK2 receptor activity of a series of 5-[(3,5-bis(trifluoromethyl)phenyl)methoxy]-3-(3,4-dichlorophenyl)4(Z)-(methoxyimino)pentyl-1-piperidines was evaluated. Compounds 11d, 11e, 11f, 12a, and 12k were found to be our most potent inhibitors. (C) 2001 Elsevier Science Ltd. All rights reserved.