N-(3,4-Dichlorophenyl)-N-{3-[4-(4-fluorobenzyl)-1-piperidinyl]propyl}-1-{5-[5-(trifluoromethyl)-3-isoxazolyl]-2-thienylsulfonyl}-4-piperidinecarboxamide Trifluoroacetate | 333990-35-5

• 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: N-(3,4-Dichlorophenyl)-N-{3-[4-(4-fluorobenzyl)-1-piperidinyl]propyl}-1-{5-[5-(trifluoromethyl)-3-isoxazolyl]-2-thienylsulfonyl}-4-piperidinecarboxamide Trifluoroacetate
• 英文别名: N-(3,4-Dichlorophenyl)-N-{3-[4-(4-fluorobenzyl)-1-piperidinyl]propyl}-1-{5-[5-(trifluoromethyl)-3-isoxazolyl]-thien-2-ylsulfonyl}-4-piperidinecarboxamide Trifluoroacetate；N-(3,4-dichlorophenyl)-N-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]-1-[5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]sulfonylpiperidine-4-carboxamide;2,2,2-trifluoroacetic acid
• CAS: 333990-35-5
• 化学式: C₂HF₃O₂*C₃₅H₃₆Cl₂F₄N₄O₄S₂
• 分子量: 901.751
• InChiKey: JIQZNPJLKXSAAJ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  9.28
• 重原子数：
  58
• 可旋转键数：
  11
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.43
• 拓扑面积：
  161
• 氢给体数：
  1
• 氢受体数：
  17

文献信息

• Cyclic amine compounds as CCR5 antagonists
  申请人：——

  公开号：US20030114443A1

  公开（公告）日：2003-06-19

  A compound of formula (I) (wherein R 1 is a hydrogen atom, a hydrocarbon group which may be substituted, a non-aromatic heterocyclic group which may be substituted, R 2 is a hydrocarbon group which may be substituted, a non-aromatic heterocyclic group which may be substituted, or R 1 and R 2 may combine to each other together with A to form a heterocyclic group which may be substituted; A is N or N + —R 5 .Y − (R 5 is a hydrocarbon group; Y − is a counter anion); R 3 is a cyclic hydrocarbon group which may be substituted or a heterocyclic group which may be substituted; n is 0 or 1; R 4 is a hydrogen atom, a hydrocarbon group which may be substituted, a heterocyclic group which may be substituted, an alkoxy group which may be substituted, an aryloxy group which may be substituted, or an amino group which may be substituted, E is a divalent aliphatic hydrocarbon group which may be substituted by group(s) other than oxo; G 1 is a bond, CO or SO 2 ; G 2 is CO, SO 2 , NHCO, CONH or OCO; J is methine or a nitrogen atom; and each of Q and R is a bond or a divalent C 1-3 aliphatic hydrocarbon which may be substituted; provided that J is methine when G 2 is OCO, that one of Q and R is not a bond when the other is a bond and that each of Q and R is not substituted by oxo group(s) when G 1 is a bond) or a salt thereof has a potent CCR5 antagonistic activity and can be advantageously used for the treatment or prevention of infectious disease of various HIV in human (e.g. AIDS).

  化合物的式子 (I) (其中R1是氢原子、可以被取代的碳氢基团、可以被取代的非芳香族杂环基团，R2是可以被取代的碳氢基团、可以被取代的非芳香族杂环基团，或R1和R2可以与A结合形成可以被取代的杂环基团；A是N或N+—R5.Y−(R5是碳氢基团；Y−是反离子)；R3是可以被取代的环烃基团或可以被取代的杂环基团；n为0或1；R4是氢原子、可以被取代的碳氢基团、可以被取代的杂环基团、可以被取代的烷氧基、可以被取代的芳氧基，或可以被取代的氨基团；E是可以被取代的二价脂肪烃基团，该基团可以被除氧基团外的其他基团取代；G1是键、CO或SO2；G2是CO、SO2、NHCO、CONH或OCO；J是甲基或氮原子；Q和R中的每一个都是键或可以被取代的二价C1-3脂肪基团；但是当G2是OCO时，J是甲基；当Q和R中的一个是键时，另一个不是键；当G1是键时，Q和R中的每一个都没有被氧基团取代)或其盐具有强效的CCR5拮抗活性，可以用于治疗或预防人类各种HIV感染性疾病（例如艾滋病）。
• US6562978B1
  申请人：——

  公开号：US6562978B1

  公开（公告）日：2003-05-13
• US7348324B2
  申请人：——

  公开号：US7348324B2

  公开（公告）日：2008-03-25