2-(2-cyclohexyl-2-oxoethyl)-benzonitrile | 636598-42-0

• 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: 2-(2-cyclohexyl-2-oxoethyl)-benzonitrile
• 英文别名: 2-(2-Cyclohexyl-2-oxoethyl)benzonitrile
• CAS: 636598-42-0
• 化学式: C₁₅H₁₇NO
• 分子量: 227.306
• InChiKey: OIBZQEWJEQNUDD-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.3
• 重原子数：
  17
• 可旋转键数：
  3
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.47
• 拓扑面积：
  40.9
• 氢给体数：
  0
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  2-(2-cyclohexyl-2-oxoethyl)-benzonitrile 、 2-溴-1,1-二乙氧基乙烷 在 sodium hydride 作用下， 以 DMF (N,N-dimethyl-formamide) 为溶剂， 反应 21.6h， 生成 2-(2-cyanophenyl)-4-cyclohexyl-4-oxobutyraldehyde diethyl acetal
  参考文献：
  名称：

  [EN] PHENYLALKYLAMINES AND PYRIDYLALKYLAMINES WITH SEROTONINERGIC RECEPTOR AFFINITY
  [FR] PHENYLALKYLAMINES ET PYRIDYLALKYLAMINES

  摘要：

  公开号：

  WO2003106421A3
• 作为产物：
  描述：

  邻甲基苯腈 、 N-甲氧基-N-甲基-环己基酰胺 在 N,N-二甲基丙烯基脲 、 lithium diisopropyl amide 作用下， 以 四氢呋喃 为溶剂， 反应 1.25h， 生成 2-(2-cyclohexyl-2-oxoethyl)-benzonitrile
  参考文献：
  名称：

  [EN] 1-PHENYLALKYL-PIPERAZINES
  [FR] 1-PHENYLALKYLPIPERAZINES

  摘要：

  化合物的化学式（I）（其中R和R1是一系列取代基，Q为CO、CHOH或CHOR2，R2为烷基、烯基、炔基或环烷基，每个取代基均可选择性地取代，或为烷酰基、烷氧基、氨基甲酰基、烷基氨基甲酰基、二烷基氨基甲酰基、氨基硫代甲酰基、烷基氨基硫代甲酰基或二烷基氨基硫代甲酰基，R3为H、烷基、烯基、炔基、环烷基、芳基或杂环基，每个取代基均可选择性地取代，n为1或2，A为键或亚甲基或乙烯基，R4为芳基或杂芳基，每个均可选择性地取代）具有与5-羟色胺受体的亲和性。这些化合物及其对映异构体、顺反异构体、N-哌嗪氧化物、多晶形、溶剂合物和药学上可接受的盐对治疗患有下尿路神经肌肉功能障碍和与5-HT1A受体活性相关的疾病的患者具有用处。

  公开号：

  WO2003106443A1

文献信息

• 1-Phenylalkylpiperazines
  申请人：——

  公开号：US20040072839A1

  公开（公告）日：2004-04-15

  Described are novel 1-phenylalkylpiperazines having affinity for serotonergic receptors. These compounds and their enantiomers, diastereoisomers, N-piperazine oxides, polymorphs, solvates and pharmaceutically acceptable salts are useful in the treatment of patients with neuromuscular dysfunction of the lower urinary tract and diseases related to 5-HT 1A receptor activity. Also described are the preparation of the compounds and the pharmaceutical compositions containing them.

  描述了具有亲和力的新型1-苯基烷基哌嗪类化合物，这些化合物及其对映体、非对映异构体、N-哌嗪氧化物、多型体、溶剂合物和药学上可接受的盐在治疗下尿路神经肌肉功能障碍患者和与5-HT1A受体活性相关的疾病中具有用处。还描述了这些化合物的制备方法和含有它们的药物组合物。
• Phenylalkylamines and pyridylalkylamines
  申请人：——

  公开号：US20040058962A1

  公开（公告）日：2004-03-25

  Described are novel substituted phenylalkylamines and pyridylalkylamines having affinity for serotonergic receptors. These compounds and their enantiomers, diastereoisomers, N-oxides, polymorphs, solvates and pharmaceutically acceptable salts are useful in the treatment of patients with neuromuscular dysfunction of the lower urinary tract and diseases related to 5-HT 1A receptor. Also described are the preparation of the compounds and the pharmaceutical compositions containing them.

  描述了具有与5-羟色胺受体亲和力的新型取代苯基烷胺和吡啶基烷胺。这些化合物及其对映体、二对映体、N-氧化物、多晶型、溶剂合物和药用可接受的盐在治疗患有下尿路神经肌肉功能障碍和与5-HT1A受体相关疾病的患者中有用。还描述了这些化合物的制备以及含有它们的药物组合物。
• 1-PHENYLALKYL-PIPERAZINES
  申请人：Recordati Ireland Limited

  公开号：EP1549627A1

  公开（公告）日：2005-07-06
• [EN] PHENYLALKYLAMINES AND PYRIDYLALKYLAMINES<br/>[FR] PHENYLALKYLAMINES ET PYRIDYLALKYLAMINES
  申请人：RECORDATI CHEM PHARM

  公开号：WO2003106421A2

  公开（公告）日：2003-12-24

  Compounds of formula (I): (A is CH or N, R and R1 are a wide range of substituents, Q is CO, CHOH or CHOR2, R2 is alkyl, alkenyl, alkynyl or cycloalkyl group, each of which is optionally substituted, or is alkanoyl, alkanoyoxy, aminocarbonyl, alkylaminocarbonyl, dialkylaminocarbonyl, aminothiocarbonyl, alkylaminothiocarbonyl or dialkylaminothiocarbonyl, R3 is H, alkyl, alkenyl, alkynyl, cycloalkyl, aryl or heterocyclic group, each of which is optionally substituted, m is 1 or 2, R4 is an aryl or heteroaryl group, either of which is optionally substituted, R5 is either (II) or (III), wherein m is 1 or 2, R6 is H or alkyl, R7 is O, S, NR6 or CH2, B is a bond, O, S, NR6 or CH2 and -------- represents a single or double bond) have affinity for serotoninergic receptors. These compounds and their enantiomers, diastereoisomers, N-piperazine oxides, polymorphs, solvates and pharmaceutically acceptable salts are useful in the treatment of patients with neuromuscular dysfunction of the lower urinary tract and diseases related to 5-HT1A receptor activity.
• [EN] 1-PHENYLALKYL-PIPERAZINES<br/>[FR] 1-PHENYLALKYLPIPERAZINES
  申请人：RECORDATI CHEM PHARM

  公开号：WO2003106443A1

  公开（公告）日：2003-12-24

  Compounds of formula (I) (R and R1 are a wide range of substituents, Q is CO, CHOH or CHOR2, R2 is alkyl, alkenyl, alkynyl or cycloalkyl group, each of which is optionally substituted, or is alkanoyl, alkanoyoxy, aminocarbonyl, alkylaminocarbonyl, dialkylaminocarbonyl, aminothiocarbonyl, alkylaminothiocarbonyl or dialkylaminothiocarbonyl, R3 is H, alkyl, -alkenyl, alkynyl, cycloalkyl, aryl or heterocyclic group, each of which is optionally substituted, n is 1 or 2, A is a bond or a methylene or ethylene group and R4 is an aryl or heteroaryl group, either of which is optionally substituted) have affinity for serotoninergic receptors. These compounds and their enantiomers, diastereoisomers, N-piperazine oxides, polymorphs, solvates and pharmaceutically acceptable salts are useful in the treatment of patients with neuromuscular dysfunction of the lower urinary tract and diseases related to 5-HT1A receptor activity.

  化合物的化学式（I）（其中R和R1是一系列取代基，Q为CO、CHOH或CHOR2，R2为烷基、烯基、炔基或环烷基，每个取代基均可选择性地取代，或为烷酰基、烷氧基、氨基甲酰基、烷基氨基甲酰基、二烷基氨基甲酰基、氨基硫代甲酰基、烷基氨基硫代甲酰基或二烷基氨基硫代甲酰基，R3为H、烷基、烯基、炔基、环烷基、芳基或杂环基，每个取代基均可选择性地取代，n为1或2，A为键或亚甲基或乙烯基，R4为芳基或杂芳基，每个均可选择性地取代）具有与5-羟色胺受体的亲和性。这些化合物及其对映异构体、顺反异构体、N-哌嗪氧化物、多晶形、溶剂合物和药学上可接受的盐对治疗患有下尿路神经肌肉功能障碍和与5-HT1A受体活性相关的疾病的患者具有用处。