3-{1-[2-(5-methyl-3-trifluoromethyl-pyrazol-1-yl)-acetyl]-piperidin-4-yl}-benzoic acid | 1263776-13-1

• 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: 3-{1-[2-(5-methyl-3-trifluoromethyl-pyrazol-1-yl)-acetyl]-piperidin-4-yl}-benzoic acid
• 英文别名: 3-{1-[2-(5-Methyl-3-trifluoromethyl-pyrazol-1-yl)-acetyl]piperidin-4-yl}-benzoic acid；3-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]benzoic acid
• CAS: 1263776-13-1
• 化学式: C₁₉H₂₀F₃N₃O₃
• 分子量: 395.381
• InChiKey: BIQOZJOFALSPHB-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.9
• 重原子数：
  28
• 可旋转键数：
  4
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.42
• 拓扑面积：
  75.4
• 氢给体数：
  1
• 氢受体数：
  7

反应信息

• 作为反应物：
  描述：

  3-{1-[2-(5-methyl-3-trifluoromethyl-pyrazol-1-yl)-acetyl]-piperidin-4-yl}-benzoic acid 、 R-N-甲基-苯乙胺 在 N,N-二异丙基乙胺 、 Methanaminium,N-[(dimethylamino)(3H-1,2,3-triazolo[4,5-b]pyridin-3-yloxy)methylene]-N-methyl-, hexafluorophosphate(1-) 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 2.25h， 以41%的产率得到N-methyl-3-{1-[2-(5-methyl-3-trifluoromethyl-pyrazol-1-yl)-acetyl]-piperidin-4-yl}-N-((R)-1-phenyl-ethyl)-benzamide
  参考文献：
  名称：

  MICROBIOCIDAL HETEROCYCLES

  摘要：

  本发明涉及公式I的杂环化合物，其具有微生物杀菌活性，特别是真菌杀菌活性，以及使用公式（I）化合物控制微生物的方法：其中A是x-C（R10R11）—C（═O）—，x-C（R12R13）—C（═S）—，x-O—C（═O）—，x-O—C（═S）—，x-N（R14）—C（═O）—，x-N（R15）—C（═S）—，x-C（R16R17）—SO2—或X—N═C（R30）—，在每种情况下，x表示与R1相连的键；T是CR18或N；Y1、Y2、Y3和Y4分别是CR19或N；Q是O或S；n为1或2；p为1或2，前提是当n为2时，p为1。R1是苯基、吡啶基、咪唑基或吡唑基；其中苯基、吡啶基、咪唑基和吡唑基各自可以选择性地被1至3个取代基取代，所述取代基独立选择自C1-C4烷基、C1-C4卤代烷基、卤素、氰基、羟基和氨基；R2、R3、R4、R5、R6、R7、R10、R11、R12、R13、R16、R17、R18、R19和R30各自独立地是氢、卤素、氰基、C1-C4烷基或C1-C4卤代烷基；R8、R14和R15各自独立地是氢或C1-C4烷基；而R9是苯基、苄基或(a)基团：其中苯基、苄基和(a)基团各自可以选择性地被1至3个取代基取代，所述取代基独立选择自C1-C4烷基、C1-C4卤代烷基、卤素、氰基、羟基和氨基；或其盐或N-氧化物。

  公开号：

  US20120142698A1
• 作为产物：
  描述：

  3-碘苯甲酸乙酯 在 bis-triphenylphosphine-palladium(II) chloride 、 palladium on activated charcoal 盐酸 、 水 、 氢气 、 sodium carbonate 、 N,N-二异丙基乙胺 、 Methanaminium,N-[(dimethylamino)(3H-1,2,3-triazolo[4,5-b]pyridin-3-yloxy)methylene]-N-methyl-, hexafluorophosphate(1-) 、 sodium hydroxide 作用下， 以 1,4-二氧六环 、 甲醇 、 乙醇 、 水 、 N,N-二甲基甲酰胺 为溶剂， 反应 4.25h， 生成 3-{1-[2-(5-methyl-3-trifluoromethyl-pyrazol-1-yl)-acetyl]-piperidin-4-yl}-benzoic acid
  参考文献：
  名称：

  MICROBIOCIDAL HETEROCYCLES

  摘要：

  本发明涉及公式I的杂环化合物，其具有微生物杀菌活性，特别是真菌杀菌活性，以及使用公式（I）化合物控制微生物的方法：其中A是x-C（R10R11）—C（═O）—，x-C（R12R13）—C（═S）—，x-O—C（═O）—，x-O—C（═S）—，x-N（R14）—C（═O）—，x-N（R15）—C（═S）—，x-C（R16R17）—SO2—或X—N═C（R30）—，在每种情况下，x表示与R1相连的键；T是CR18或N；Y1、Y2、Y3和Y4分别是CR19或N；Q是O或S；n为1或2；p为1或2，前提是当n为2时，p为1。R1是苯基、吡啶基、咪唑基或吡唑基；其中苯基、吡啶基、咪唑基和吡唑基各自可以选择性地被1至3个取代基取代，所述取代基独立选择自C1-C4烷基、C1-C4卤代烷基、卤素、氰基、羟基和氨基；R2、R3、R4、R5、R6、R7、R10、R11、R12、R13、R16、R17、R18、R19和R30各自独立地是氢、卤素、氰基、C1-C4烷基或C1-C4卤代烷基；R8、R14和R15各自独立地是氢或C1-C4烷基；而R9是苯基、苄基或(a)基团：其中苯基、苄基和(a)基团各自可以选择性地被1至3个取代基取代，所述取代基独立选择自C1-C4烷基、C1-C4卤代烷基、卤素、氰基、羟基和氨基；或其盐或N-氧化物。

  公开号：

  US20120142698A1

文献信息

• Microbiocidal heterocycles
  申请人：Sulzer-Mosse Sarah

  公开号：US08367844B2

  公开（公告）日：2013-02-05

  The present invention relates to heterocyclic compounds of formula I which have microbiocidal activity, in particular fungicidal activity as well as methods of using the compounds of formula (I) to control microbes: wherein A is x-C(R10R11)—C(═O)—, x-C(R12R13)—C(═S)—, x-O—C(═O)—, x-O—C(═S)—, x-N(R14)—C(═O)—, x-N(R15)—C(═S)—, x-C(R16R17)—SO2— or X—N═C(R30)—, in each case x indicates the bond that is connected to R1; T is CR18 or N; Y1, Y2, Y3, and Y4 are independently CR19 or N; Q is O or S; n is 1 or 2; p is 1 or 2, providing that when n is 2, p is 1. R1 is phenyl, pyridyl, imidazolyl, or pyrazolyl; wherein the phenyl, pyridyl, imidazolyl and pyrazolyl are each optionally substituted by 1 to 3 substituents independently selected from C1-C4 alkyl, C1-C4 haloalkyl, halogen, cyano, hydroxy and amino; R2, R3, R4, R5, R6, R7, R10, R11, R12, R13, R16, R17, R18, R19 and R30 each independently are hydrogen, halogen, cyano, C1-C4alkyl, or C1-C4haloalkyl; R8, R14 and R15 each independently are hydrogen or C1-C4alkyl; and R9 is phenyl, benzyl or group (a): wherein the phenyl, benzyl and group (a) are each optionally substituted with 1 to 3 substituents independently selected from C1-C4 alkyl, C1-C4 haloalkyl, halogen, cyano, hydroxy and amino; or a salt or a N-oxide thereof.

  本发明涉及式I的杂环化合物，其具有微生物杀菌活性，特别是具有真菌杀菌活性，以及使用式(I)化合物控制微生物的方法：其中A是x-C（R10R11）-C（═O）-，x-C（R12R13）-C（═S）-，x-O-C（═O）-，x-O-C（═S）-，x-N（R14）-C（═O）-，x-N（R15）-C（═S）-，x-C（R16R17）-SO2-或X-N═C（R30）-，在每种情况下，x表示连接到R1的键；T是CR18或N；Y1、Y2、Y3和Y4分别独立地是CR19或N；Q是O或S；n是1或2；p是1或2，前提是当n为2时，p是1。R1是苯基，吡啶基，咪唑基或吡唑基；其中苯基，吡啶基，咪唑基和吡唑基分别可以选择性地被1至3个取代基独立地选自C1-C4烷基，C1-C4卤代烷基，卤素，氰基，羟基和氨基；R2、R3、R4、R5、R6、R7、R10、R11、R12、R13、R16、R17、R18、R19和R30各自独立地是氢，卤素，氰基，C1-C4烷基或C1-C4卤代烷基；R8、R14和R15各自独立地是氢或C1-C4烷基；而R9是苯基，苄基或基团（a）：其中苯基，苄基和基团（a）各自可以选择性地被1至3个取代基独立地选自C1-C4烷基，C1-C4卤代烷基，卤素，氰基，羟基和氨基；或其盐或N-氧化物。
• US8367844B2
  申请人：——

  公开号：US8367844B2

  公开（公告）日：2013-02-05
• [EN] MICROBIOCIDAL HETEROCYCLES<br/>[FR] HÉTÉROCYCLES MICROBICIDES
  申请人：SYNGENTA PARTICIPATIONS AG

  公开号：WO2011018415A2

  公开（公告）日：2011-02-17

  The present invention relates to heterocyclic compounds of formula I which have microbiocidal activity, in particular fungicidal activity as well as methods of using the compounds of formula (I) to control microbes: wherein A is x-C(R10R11)-C(=O)-, x-C(R12R13)-C(=S)-, x-O-C(=O)-, x-O-C(=S)-, x-N(R14)-C(=O)-, x-N(R15)-C(=S)-,x-C(R16R17)-SO2- or X-N=C(R30)-,, in each case x indicates the bond that is connected to R1; T is CR18 or N; Y1, Y2, Y3, and Y4 are independently CR19 or N; Q is O or S; n is 1 or 2; p is 1 or 2, providing that when n is 2, p is 1. R1 is phenyl, pyridyl, imidazolyl, or pyrazolyl; wherein the phenyl, pyridyl, imidazolyl and pyrazolyl are each optionally substituted by 1 to 3 substituents independently selected from C1-C4 alkyl, C1-C4 haloalkyl, halogen, cyano, hydroxy and amino; R2, R3, R4, R5, R6, R7, R10, R11, R12, R13, R16, R17, R18,R19 and R30 each independently are hydrogen, halogen, cyano, C1-C4alkyl, or C1-C4haloalkyl; R8, R14 and R15 each independently are hydrogen or C1-C4alkyl; and R9 is phenyl, benzyl or group (a): wherein the phenyl, benzyl and group (a) are each optionally substituted with 1 to 3 substituents independently selected from C1-C4 alkyl, C1-C4 haloalkyl, halogen, cyano, hydroxy and amino; or a salt or a N-oxide thereof.
• MICROBIOCIDAL HETEROCYCLES
  申请人：Sulzer-Mosse Sarah

  公开号：US20120142698A1

  公开（公告）日：2012-06-07

  The present invention relates to heterocyclic compounds of formula I which have microbiocidal activity, in particular fungicidal activity as well as methods of using the compounds of formula (I) to control microbes: wherein A is x-C(R 10 R 11 )—C(═O)—, x-C(R 12 R 13 )—C(═S)—, x-O—C(═O)—, x-O—C(═S)—, x-N(R 14 )—C(═O)—, x-N(R 15 )—C(═S)—, x-C(R 16 R 17 )—SO 2 — or X—N═C(R 30 )—, in each case x indicates the bond that is connected to R 1 ; T is CR 18 or N; Y 1 , Y 2 , Y 3 , and Y 4 are independently CR 19 or N; Q is O or S; n is 1 or 2; p is 1 or 2, providing that when n is 2, p is 1. R 1 is phenyl, pyridyl, imidazolyl, or pyrazolyl; wherein the phenyl, pyridyl, imidazolyl and pyrazolyl are each optionally substituted by 1 to 3 substituents independently selected from C 1 -C 4 alkyl, C 1 -C 4 haloalkyl, halogen, cyano, hydroxy and amino; R 2 , R 3 , R 4 , R 5 , R 6 , R 7 , R 10 , R 11 , R 12 , R 13 , R 16 , R 17 , R 18 , R 19 and R 30 each independently are hydrogen, halogen, cyano, C 1 -C 4 alkyl, or C 1 -C 4 haloalkyl; R 8 , R 14 and R 15 each independently are hydrogen or C 1 -C 4 alkyl; and R 9 is phenyl, benzyl or group (a): wherein the phenyl, benzyl and group (a) are each optionally substituted with 1 to 3 substituents independently selected from C 1 -C 4 alkyl, C 1 -C 4 haloalkyl, halogen, cyano, hydroxy and amino; or a salt or a N-oxide thereof.

  本发明涉及公式I的杂环化合物，其具有微生物杀菌活性，特别是真菌杀菌活性，以及使用公式（I）化合物控制微生物的方法：其中A是x-C（R10R11）—C（═O）—，x-C（R12R13）—C（═S）—，x-O—C（═O）—，x-O—C（═S）—，x-N（R14）—C（═O）—，x-N（R15）—C（═S）—，x-C（R16R17）—SO2—或X—N═C（R30）—，在每种情况下，x表示与R1相连的键；T是CR18或N；Y1、Y2、Y3和Y4分别是CR19或N；Q是O或S；n为1或2；p为1或2，前提是当n为2时，p为1。R1是苯基、吡啶基、咪唑基或吡唑基；其中苯基、吡啶基、咪唑基和吡唑基各自可以选择性地被1至3个取代基取代，所述取代基独立选择自C1-C4烷基、C1-C4卤代烷基、卤素、氰基、羟基和氨基；R2、R3、R4、R5、R6、R7、R10、R11、R12、R13、R16、R17、R18、R19和R30各自独立地是氢、卤素、氰基、C1-C4烷基或C1-C4卤代烷基；R8、R14和R15各自独立地是氢或C1-C4烷基；而R9是苯基、苄基或(a)基团：其中苯基、苄基和(a)基团各自可以选择性地被1至3个取代基取代，所述取代基独立选择自C1-C4烷基、C1-C4卤代烷基、卤素、氰基、羟基和氨基；或其盐或N-氧化物。