Methyl 4-[[[4-(4-aminophenyl)piperazin-1-yl]-(cyanoamino)methylidene]amino]-3-chlorobenzoate | 1092543-11-7

• 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: Methyl 4-[[[4-(4-aminophenyl)piperazin-1-yl]-(cyanoamino)methylidene]amino]-3-chlorobenzoate
• CAS: 1092543-11-7
• 化学式: C₂₀H₂₁ClN₆O₂
• 分子量: 412.879
• InChiKey: YCDKKRLKLBEPPR-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.8
• 重原子数：
  29
• 可旋转键数：
  6
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.25
• 拓扑面积：
  107
• 氢给体数：
  2
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  Methyl 4-[[[4-(4-aminophenyl)piperazin-1-yl]-(cyanoamino)methylidene]amino]-3-chlorobenzoate 、 3-(1-吡咯烷基)苯甲酸 在 氰基磷酸二乙酯 、 三乙胺 作用下， 以 四氢呋喃 为溶剂， 反应 24.0h， 以10%的产率得到Methyl 3-chloro-4-[[(cyanoamino)-[4-[4-[(3-pyrrolidin-1-ylbenzoyl)amino]phenyl]piperazin-1-yl]methylidene]amino]benzoate
  参考文献：
  名称：

  WO2008/148851

  摘要：

  公开号：
• 作为产物：
  描述：

  Methyl 3-chloro-4-[[(cyanoamino)-[4-(4-nitrophenyl)piperazin-1-yl]methylidene]amino]benzoate 在 10% Pt/activated carbon 噻吩 、 氢气 作用下， 以 甲醇 、 异丙醚 为溶剂， 以87%的产率得到Methyl 4-[[[4-(4-aminophenyl)piperazin-1-yl]-(cyanoamino)methylidene]amino]-3-chlorobenzoate
  参考文献：
  名称：

  WO2008/148851

  摘要：

  公开号：

文献信息

• PIPERIDINE/PIPERAZINE DERIVATIVES
  申请人：Bongartz Jean-Pierre Andre Marc

  公开号：US20100184776A1

  公开（公告）日：2010-07-22

  The invention relates to a DGAT inhibitor of formula (I) including any stereochemically isomeric form thereof, wherein A represents CH or N; X represents O or NR x ; the dotted line represents an optional bond in case A represents a carbon atom; Y represents a direct bond; —NR x —C(═O)—; —C(═O)—NR x —; —NR x —C(═O)—Z—; —NR x —C(═O)—Z—NR y —; —NR x —C(═O)—Z—NR y —C(═O)—; —NR x —C(═O)—Z—NR y —C(═O)—O—; —NR x —C(═O)—Z—O—; —NR x —C(═O)—Z—O—C(═O)—; —NR x —C(═O)—Z—C(═O)—; —NR x —C(═O)—Z—C(═O)—O—; —NR x —C(═O)—O—Z—C(═O)—; —NR x —C(═O)—O—Z—C(═O)—O—; —NR x —C(═O)—O—Z—O—C(═O)—; —NR x —C(═O)—Z—C(═O)—NR y —; —NR x —C(═O)—Z—NR y —C(═O)—NR y —; —C(═O)—Z—; —C(═O)—Z—O—; —C(═O)—NR x —Z—; —C(═O)—NR x —Z—O—; —C(═O)—NR x —Z—C(═O)—O—; —C(═O)—NR x —Z—O—C(═O)—; —C(═O)—NR x —O—Z—; —C(═O)—NR x —Z—NR y —; —C(═O)—NR x —Z—NR y —C(═O)—; —C(═O)—NR x —Z—NR y —C(═O)—O—; R 1 represents optionally substituted C 1-12 alkyl; C 2-6 alkenyl; C 2-6 alkynyl; C 3-6 cycloalkyl; aryl 1 ; aryl 1 C 1-6 alkyl; Het 1 ; or Het 1 C 1-6 alkyl; provided that when Y represents —NR x —C(═O)—Z—; —NR x —C(═O)—Z—NR y ; —NR x —C(═O)—Z—C(═O)—NR y —; —C(═O)—Z—; —NR x —C(═O)—Z—NR y —C(═O)—NR y —; —C(═O)—NR x —Z—; —C(═O)—NR x —O—Z—; or —C(═O)—NR x —Z—NR y —; then R 1 may also represent hydrogen; R 2 and R 3 each independently represent hydrogen; hydroxyl; carboxyl; halo; C 1-6 alkyl; polyhaloC 1-6 alkyl; C 1-6 alkyloxyoptionally substituted with C 1-4 alkyloxy; C 1-6 alkylthio; polyhaloC 1-6 alkyloxy; C 1-6 alkyloxycarbonyl; cyano; aminocarbonyl; mono- or di(C 1-4 alkyl)aminocarbonyl; C 1-6 alkylcarbonyl; nitro; amino; mono- or di(C 1-4 alkyl)amino; —S(═O)p-C 1-4 alkyl; R 4 represents hydrogen; hydroxyl; carboxyl; halo; C 1-6 alkyl; polyhaloC 1-6 alkyl; optionally substituted C 1-6 alkyloxy; C 1-6 alkylthio; polyhalo-C 1-6 alkyloxy; C 1-6 alkyloxycarbonyl wherein C 1-6 alkyl may optionally be substituted; cyano; C 1-6 alkylcarbonyl; nitro; amino; mono- or di(C 1-4 alkyl)amino; C 1-4 alkylcarbonylamino; —S(═O)p-C 1-4 alkyl; R 6 R 5 N—C(═O)—; R 6 R 5 N—C 1-6 alkyl; C 3-6 cycloalkyl aryl; aryloxy; arylC 1-4 alkyl; aryl-C(═O)—C 1-4 alkyl; aryl-C(═O)—; Het; HetC 1-4 alkyl; Het-C(═O)—C 1-4 alkyl; Het-C(═O)—; Het-O—; R 9 represents hydrogen, halo, C 1-4 alkyl, C 1-4 alkyl substituted with hydroxyl; a N-oxide thereof, a pharmaceutically acceptable salt thereof or a solvate thereof. The invention further relates to methods for preparing such compounds, pharmaceutical compositions comprising said compounds as well as the use as a medicine of said compounds.
• US8633197B2
  申请人：——

  公开号：US8633197B2

  公开（公告）日：2014-01-21