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C-(4-chlorophenyl)-C-piperidin-4-ylmethylamine | 885595-64-2

中文名称
——
中文别名
——
英文名称
C-(4-chlorophenyl)-C-piperidin-4-ylmethylamine
英文别名
(4-Chlorophenyl)(piperidin-4-yl)methanamine;(4-chlorophenyl)-piperidin-4-ylmethanamine
C-(4-chlorophenyl)-C-piperidin-4-ylmethylamine化学式
CAS
885595-64-2
化学式
C12H17ClN2
mdl
——
分子量
224.733
InChiKey
YNSGRFYZQZHFHA-UHFFFAOYSA-N
BEILSTEIN
——
EINECS
——
  • 物化性质
  • 计算性质
  • ADMET
  • 安全信息
  • SDS
  • 制备方法与用途
  • 上下游信息
  • 反应信息
  • 文献信息
  • 表征谱图
  • 同类化合物
  • 相关功能分类
  • 相关结构分类

计算性质

  • 辛醇/水分配系数(LogP):
    1.8
  • 重原子数:
    15
  • 可旋转键数:
    2
  • 环数:
    2.0
  • sp3杂化的碳原子比例:
    0.5
  • 拓扑面积:
    38
  • 氢给体数:
    2
  • 氢受体数:
    2

上下游信息

  • 上游原料
    中文名称 英文名称 CAS号 化学式 分子量

反应信息

  • 作为反应物:
    参考文献:
    名称:
    通过片段加工鉴定4-(4-氨基哌啶-1-基)-7H-吡咯并[2,3-d]嘧啶作为蛋白激酶B的选择性抑制剂。
    摘要:
    基于片段的筛选确定7-氮杂吲哚为蛋白激酶B抑制剂支架。使用抑制剂-PKA-PKB嵌合体复合物的反复结晶学方法对片段进行精细加工,可有效指导化合物效力和选择性的提高,从而鉴定出纳摩尔级的6-(哌啶-1-基)嘌呤,4-(哌啶-1-基)纳摩尔。 )-7-氮杂吲哚和PKBbeta的4-(哌啶-1-基)吡咯并[2,3-d]嘧啶抑制剂具有抗增殖活性,并在细胞中表现出途径抑制作用。在包含4-氨基甲基哌啶和含4-氨基哌啶的分子之间观察到结合模式的差异。用4-氨基哌啶衍生物观察到PKB对PKA的选择性,大多数PKB选择性抑制剂(30倍)显示出PKA和PKA-PKB嵌合体之间的结合构象显着不同。
    DOI:
    10.1021/jm701437d
  • 作为产物:
    描述:
    4-[amino(4-chlorophenyl)methyl]piperidine-1-carboxylic acid tert-butyl ester盐酸 作用下, 以 甲醇 为溶剂, 反应 16.0h, 以99%的产率得到C-(4-chlorophenyl)-C-piperidin-4-ylmethylamine
    参考文献:
    名称:
    WO2006/46023
    摘要:
    公开号:
点击查看最新优质反应信息

文献信息

  • PHARMACEUTICAL COMPOUNDS
    申请人:Saxty Gordon
    公开号:US20090124610A1
    公开(公告)日:2009-05-14
    Compounds of the formula (I), and salts, solvates, tautomers and N-oxide thereof, wherein TG is selected from groups (1) and (2): wherein the asterisk (*) represents the point of attachment of the group E to the group X; R 1a is an optionally substituted aryl or heteroaryl group; R 1b is hydrogen or a group R1a; X is an optionally substituted bicyclic heterocyclic group having 8 to 12 ring members of which up to 5 are heteroatoms selected from O, N and S; and A, E, R 2 , R 3 , R 4 , Q 1 and Q 2 are as defined in the claims; provided that when E is aryl or heteroaryl, then Q 2 is other than a bond; and further provided that the moiety (a) is other than a group (BG1) or (BG2); wherein (BG1) and (BG2) are each optionally substituted; T is N or CR Z ; J 1 -J 2 is selected from N═C(R Z ), (R Z )C═N, (R Z )N—C(O), (R Z ) 2 C—C(O), N═N and (R Z )C═C(R 6 ); J 4 -J 3 is a group N═C(R Z ) or a group (R Z )N—CO; and R Z is hydrogen or a substituent. The compounds of the formula (I) have PKA and PKB kinase inhibiting activity and are useful in the treatment of cancers.
    公式(I)的化合物及其盐、溶剂化物、互变异构体和N-氧化物,其中TG从(1)和(2)组中选择:其中星号(*)表示E基团连接到X基团的连接点;R1a是可选取代的芳基或杂环芳基基团;R1b是氢或R1a基团;X是具有8至12个环成员的可选取代的双环杂环基团,其中最多5个是O、N和S的杂原子;A、E、R2、R3、R4、Q1和Q2如权利要求所定义;但是当E是芳基或杂环芳基时,Q2不是键;并且进一步提供,所述基团(a)不是(BG1)或(BG2)基团;其中(BG1)和(BG2)均为可选取代基团;T为N或CRZ;J1-J2选自N═C(RZ)、(RZ)C═N、(RZ)N—C(O)、(RZ)2C—C(O)、N═N和(RZ)C═C(R6);J4-J3是N═C(RZ)基团或(RZ)N—CO基团;RZ是氢或取代基团。公式(I)的化合物具有PKA和PKB激酶抑制活性,并且在治疗癌症方面有用。
  • 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。
  • 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
  • [EN] ORTHO- CONDENSED PYRIDINE AND PYRIMIDINE DERIVATIVES (E. G. PURINES) AS PROTEIN KINASES INHIBITORS<br/>[FR] DERIVES ORTHO-CONDENSES DE PYRIDINE ET PYRIMIDINE (PAR EXEMPLE PURINES) EN TANT QU'INHIBITEURS DE PROTEINES KINASES
    申请人:ASTEX THERAPEUTICS LTD
    公开号:WO2006046023A1
    公开(公告)日:2006-05-04
    [EN] 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 CR5; J1-J2 is N=C(R6), (R7)C=N, (R8)N-C(O), (R8)2C-C(O), N=N or (R7)C=C(R6); A is an optionally substituted saturated C1-7 hydrocarbon linker group having a maximum chain length of 5 atoms extending between R1 and NR2R3 and a maximum chain length of 4 atoms extending between E and NR2R3, 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 CH2, O, S or NH and G is a C1-4 alkylene chain wherein one of the carbon atoms is optionally replaced by O, S or NH; R1 is hydrogen or an aryl or heteroaryl group; R2 and R3 are each hydrogen, optionally substituted C1-4 hydrocarbyl or optionally substituted C1-4 acyl; or NR2R3 forms an imidazole group or a saturated monocyclic heterocyclic group having 4-7 ring members; or NR2R3 and A together form a saturated monocyclic heterocyclic group having 4-7 ring members which is optionally substituted by C1-4alkyl; or NR2R3 and the adjacent carbon atom of linker group A together form a cyano group; or R1, A and NR2R3 together form a cyano group; and R4, R5, R6, R7 and R8 are each independently selected from hydrogen and various substituents as defined in the claims.
    [FR] L'invention concerne un composé utilisé pour la prophylaxie ou le traitement d'un état pathologique ou véhiculé par la protéine kinase B, ledit composé étant de formule (I), ou l'un de ses sels, solvates, tautomères ou N-oxydes. Dans (I), T est N ou CR5; J1-J2 est N=C(R6), (R7)C=N, (R8)N-C(O), (R8)2C-C(O), N=N ou (R7)C=C(R6) ; A est un groupe de liaison hydrocarboné en C1-7, saturé et éventuellement substitué, dans lequel une longueur de chaîne de 5 atomes au plus relie R1 et NR2R3 et 4 atomes au plus relient E et NR2R3, un des atomes de carbone du groupe de liaison étant facultativement remplacé par un oxygène ou un azote ; E est un groupe carbocyclique ou hétérocyclique monocyclique ou bicyclique ou un groupe X-G non cyclique, dans lequel X est CH2, O, S ou NH et G est une chaîne alkylène en C1-4 dont l'un des atomes de carbone est éventuellement remplacé par O, S ou NH ; R1 est l'hydrogène ou un groupe aryle ou hétéroaryle ; R2 et R3 sont chacun l'hydrogène, un hydrocarbyle en C1-4éventuellement substitué ou un acyle en C1-4 éventuellement substitué ; ou NR2R3 forme un groupe imidazole ou un groupe hétérocyclique monocyclique saturé ayant de 4 à 7 éléments cycliques; ou NR2R3 et A forment ensemble un groupe hétérocyclique monocyclique saturé ayant de 4 à 7 éléments et éventuellement substitué par un alkyle en C1-4 ; ou NR2R3 et l'atome de carbone adjacent du groupe de liaison A forment, ensemble, un groupe cyano ; ou R1, A et NR2R3 forment ensemble un groupe cyano ; enfin, R4, R5, R6, R7 et R8 sont chacun indépendamment choisis parmi l'hydrogène et divers substituants, ainsi que défini dans les revendications.
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