4-[amino-(4-chlorophenyl)methyl]piperidine-1-carboxylic acid benzyl ester | 885595-20-0

• 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: 4-[amino-(4-chlorophenyl)methyl]piperidine-1-carboxylic acid benzyl ester
• 英文别名: benzyl 4-[amino-(4-chlorophenyl)methyl]piperidine-1-carboxylate
• CAS: 885595-20-0
• 化学式: C₂₀H₂₃ClN₂O₂
• 分子量: 358.868
• InChiKey: QODRCTMPCUOEGN-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.6
• 重原子数：
  25
• 可旋转键数：
  5
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.35
• 拓扑面积：
  55.6
• 氢给体数：
  1
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  4-[amino-(4-chlorophenyl)methyl]piperidine-1-carboxylic acid benzyl ester 在 5%-palladium/activated carbon 氢气 、 三乙胺 作用下， 以 乙醇 、 乙腈 、 正丁醇 为溶剂， 20.0~100.0 ℃ 、101.33 kPa 条件下， 反应 73.0h， 生成 {phenyl-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methyl}carbamic acid tert-butyl ester
  参考文献：
  名称：

  WO2007/125315

  摘要：

  公开号：
• 作为产物：
  描述：

  4-(4-氯苯甲酰基)哌啶盐酸盐 在 ammonium acetate 、 sodium cyanoborohydride 、 三乙胺 作用下， 以 甲醇 、 二氯甲烷 为溶剂， 反应 38.0h， 生成 4-[amino-(4-chlorophenyl)methyl]piperidine-1-carboxylic acid benzyl ester
  参考文献：
  名称：

  WO2007/125315

  摘要：

  公开号：

文献信息

• Pharmaceutical Compounds
  申请人：Davies Thomas Glanmor

  公开号：US20090253718A1

  公开（公告）日：2009-10-08

  The invention provides a compound having the formula (I): or salts, solvates, tautomers or N-oxides thereof, wherein T is N or CR 5 ; J 1 -J 2 is N═C(R 6 ), (R 7 )C═N, (R 8 )N—C(O), (R 8 ) 2 C—C(O), N═N or (R 7 )C═C(R 6 ); A is an optionally substituted saturated C 1-7 hydrocarbon linker group having a maximum chain length of 5 atoms extending between R 1 and NR 2 R 3 and a maximum chain length of 4 atoms extending between E and NR 2 R 3 , one of the carbon atoms in the linker group being optionally replaced by oxygen or nitrogen; E is a monocyclic or bicyclic carbocyclic or heterocyclic group or an acyclic group X-G wherein X is CH 2 , O, S or NH and G is a C 1-4 alkylene chain wherein one of the carbon atoms is optionally replaced by O, S or NH; R 1 is hydrogen or an aryl or heteroaryl group; R 2 and R 3 are each hydrogen, optionally substituted C 1-4 hydrocarbyl or optionally substituted C 1-4 acyl; or NR 2 R 3 forms an imidazole group or a saturated monocyclic heterocyclic group having 4-7 ring members; or NR 2 R 3 and A together form a saturated monocyclic heterocyclic group having 4-7 ring members which is optionally substituted by C 1-4 alkyl; or NR 2 R 3 and the adjacent carbon atom of linker group A together form a cyano group; or R 1 , A and NR 2 R 3 together form a cyano group; and R 4 , R 5 , R 6 , R 7 and R 8 are each independently selected from hydrogen and various substituents as defined in the claims, wherein the compound is for use in: (a) the treatment or prophylaxis of a disease or condition in which the modulation (e.g. inhibition) of ROCK kinase or protein kinase p70S6K is indicated; and/or (b) the treatment of a subject or patient population in which the modulation (e.g. inhibition) of ROCK kinase or protein kinase p70S6K is indicated.

  本发明提供了具有以下式子（I）的化合物或其盐，溶剂化物，互变异构体或N-氧化物，其中T为N或CR5; J1-J2为N═C（R6），（R7）C═N，（R8）N—C（O），（R8）2C—C（O），N═N或（R7）C═C（R6）; A为最大链长为5个原子的选择性取代的饱和C1-7碳氢链连接基，在R1和NR2R3之间延伸，最大链长为4个原子，在E和NR2R3之间延伸，链连接基中的一个碳原子可以被氧或氮取代; E为单环或双环的碳环或杂环基团或一个无环的X-G基团，其中X为CH2，O，S或NH，G为一个C1-4烷基链，其中一个碳原子可以被O，S或NH取代; R1为氢或芳基或杂环基团; R2和R3分别为氢，选择性取代的C1-4烃基或选择性取代的C1-4酰基; 或NR2R3形成咪唑基团或具有4-7个环成员的饱和单环杂环基团; 或NR2R3和A一起形成一个被C1-4烷基取代的饱和单环杂环基团; 或NR2R3和链连接基A的相邻碳原子一起形成氰基团; 或R1，A和NR2R3一起形成氰基团; R4，R5，R6，R7和R8各自独立地选择氢和各种在权利要求中定义的取代基，其中该化合物用于：（a）治疗或预防调节ROCK激酶或蛋白激酶p70S6K所示的疾病或情况; 和/或（b）治疗调节ROCK激酶或蛋白激酶p70S6K所示的受试者或患者人群。
• Ortho-Condensed Pyridine and Pyrimidine Derivatives (e.g., Purines) as Protein Kinases Inhibitors
  申请人：Berdini Valerio

  公开号：US20090099213A1

  公开（公告）日：2009-04-16

  The invention provides a compound for use in the prophylaxis or treatment of a disease state or condition mediated by protein kinase B, the compound having the formula (I): or salts, solvates, tautomers or N-oxides thereof, wherein T is N or CR 5 ; J 1 -J 2 is N═C(R 6 ), (R 7 )C═N, (R 8 )N—C(O), (R 8 ) 2 C—C(O), N═N or (R 7 )C═C(R 6 ); A is an optionally substituted saturated C 1-7 hydrocarbon linker group having a maximum chain length of 5 atoms extending between R 1 and NR 2 R 3 and a maximum chain length of 4 atoms extending between E and NR 2 R 3 , one of the carbon atoms in the linker group being optionally replaced by oxygen or nitrogen; E is a monocyclic or bicyclic carbocyclic or heterocyclic group or an acyclic group X-G wherein X is CH 2 , O, S or NH and G is a C 1-4 alkylene chain wherein one of the carbon atoms is optionally replaced by O, S or NH; R 1 is hydrogen or an aryl or heteroaryl group; R 2 and R 3 are each hydrogen, optionally substituted C 1-4 hydrocarbyl or optionally substituted C 1-4 acyl; or NR 2 R 3 forms an imidazole group or a saturated monocyclic heterocyclic group having 4-7 ring members; or NR 2 R 3 and A together form a saturated monocyclic heterocyclic group having 4-7 ring members which is optionally substituted by C 1-4 alkyl; or NR 2 R 3 and the adjacent carbon atom of linker group A together form a cyano group; or R 1 , A and NR 2 R 3 together form a cyano group; and R 4 , R 5 , R 6 , R 7 and R 8 are each independently selected from hydrogen and various substituents as defined in the claims.

  本发明提供了一种化合物，可用于预防或治疗由蛋白激酶B介导的疾病状态或病况，该化合物具有以下式（I）或其盐，溶剂化合物，互变异构体或N-氧化物，其中T为N或CR5；J1-J2为N═C（R6），（R7）C═N，（R8）N—C（O），（R8）2C—C（O），N═N或（R7）C═C（R6）；A为一个可选取代的饱和C1-7碳链连接基团，其最大链长为5个原子，延伸在R1和NR2R3之间，并且最大链长为4个原子，延伸在E和NR2R3之间，连接基团中的一个碳原子可被氧或氮取代；E为单环或双环碳环或杂环基团或一个无环基团X-G，其中X为CH2，O，S或NH，G为C1-4烷基链，其中一个碳原子可被O，S或NH取代；R1为氢或芳基或杂芳基团；R2和R3分别为氢，可选取代的C1-4烃基或可选取代的C1-4酰基；或NR2R3形成咪唑基团或具有4-7个环成员的饱和单环杂环基团；或NR2R3和A一起形成具有4-7个环成员的饱和单环杂环基团，该基团可选取代为C1-4烷基；或NR2R3和连接基团A的相邻碳原子一起形成氰基团；或R1，A和NR2R3一起形成氰基团；R4，R5，R6，R7和R8各自独立地选择氢和各种定义中定义的取代基。
• WO2006/46023
  申请人：——

  公开号：——

  公开（公告）日：——
• ORTHO- CONDENSED PYRIDINE AND PYRIMIDINE DERIVATIVES (E. G. PURINES) AS PROTEIN KINASES INHIBITORS
  申请人：Astex Therapeutics Limited

  公开号：EP1812003A1

  公开（公告）日：2007-08-01
• PHARMACEUTICAL COMPOUNDS
  申请人：Astex Therapeutics Limited

  公开号：EP2016077A2

  公开（公告）日：2009-01-21