1-[(3R,4S)-4-cyclohexyl-4-hydroxy-3-(2-fluorophenyl)-butyl]-4-(2-methoxyphenyl)-piperazine | 637037-61-7

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二嗪烷类
• 英文名称: 1-[(3R,4S)-4-cyclohexyl-4-hydroxy-3-(2-fluorophenyl)-butyl]-4-(2-methoxyphenyl)-piperazine
• 英文别名: (1S,2R)-1-cyclohexyl-4-[4-(2-methoxyphenyl)-piperazin-1-yl]-2-(2-fluorophenyl)-butan-1-ol；(1S,2R)-1-cyclohexyl-2-(2-fluorophenyl)-4-[4-(2-methoxyphenyl)piperazin-1-yl]butan-1-ol
• CAS: 637037-61-7
• 化学式: C₂₇H₃₇FN₂O₂
• 分子量: 440.601
• InChiKey: STIRYEZBQBDSSO-KCWPFWIISA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.8
• 重原子数：
  32
• 可旋转键数：
  8
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.56
• 拓扑面积：
  35.9
• 氢给体数：
  1
• 氢受体数：
  5

反应信息

• 作为产物：
  描述：

  1-[4-cyclohexyl-4-oxo-3-(2-fluorophenyl)-butyl]-4-(2-methoxyphenyl)-piperazine 在 sodium tetrahydroborate 作用下， 以 甲醇 为溶剂， 反应 4.0h， 生成 1-[(RR-SS)-4-cyclohexyl-4-hydroxy-3-(2-fluorophenyl)-butyl]-4-(2-methoxyphenyl)-piperazine 、 1-[(3S,4R)-4-cyclohexyl-4-hydroxy-3-(2-fluorophenyl)-butyl]-4-(2-methoxyphenyl)-piperazine 、 1-[(3S,4S)-4-cyclohexyl-4-hydroxy-3-(2-fluorophenyl)-butyl]-4-(2-methoxyphenyl)-piperazine 、 1-[(3R,4R)-4-cyclohexyl-4-hydroxy-3-(2-fluorophenyl)-butyl]-4-(2-methoxyphenyl)-piperazine 、 1-[(3R,4S)-4-cyclohexyl-4-hydroxy-3-(2-fluorophenyl)-butyl]-4-(2-methoxyphenyl)-piperazine 、 1-[(RR-SS)-4-cyclohexyl-4-hydroxy-3-(2-fluorophenyl)-butyl]-4-(2-methoxyphenyl)-piperazine
  参考文献：
  名称：

  N,N-disubstituted diazocycloalkanes

  摘要：

  N,N-二取代二氮环戊烷的化学式为I1（R1=卤素，R2=(C3-C8)-环烷基，R3=(C1-C4)-烷氧基或(C1-C4)-卤代烷氧基，m为1或2，n为1或2），具有对5-羟色胺受体的亲和力。这些化合物及其对映体、非对映异构体、N-氧化物、多晶形态、溶剂合物和药用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受体相关疾病的患者具有益处。

  公开号：

  US20040072822A1

文献信息

• [EN] N,N-DISUBSTITUTED DIAZOCYCLOALKANES USEFUL FOR THE TREATMENT OF CNS DISORDERS DUE TO SEROTONERGIC DYSFUNCTION<br/>[FR] DIAZOCYCLOALCANES N,N-DISUBSTITUES UTILES DANS LE TRAITEMENT DE TROUBLES DU SYSTEME NERVEUX CENTRAL DUS A UN DYSFONCTIONNEMENT SEROTONINERGIQUE
  申请人：RECORDATI CHEM PHARM

  公开号：WO2003106444A1

  公开（公告）日：2003-12-24

  N,N-Disubstituted diazocycloalkanes of the formula (I): (R1 = halogen, R2 = (C3-C8)-cycloalkyl, R3 = (C1-C4)-alkoxy or (C1-C4)-haloalkoxy group, m is 1 or 2, n is 1 or 2) have affinity for serotoninergic 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-HT1A receptor. 1,4-Disubstituted-piperazines (n = 1) are preferred. R1 is preferably F in the 2-position, R2 is preferably cyclohexyl, and R3 is preferably a methoxy or 2,2,2-trifluoroethyl group. Preferably, m = 1.

  N,N-二取代二氮杂环庚烷的化学式(I)：(R1 = 卤素，R2 = (C3-C8)-环烷基，R3 = (C1-C4)-烷氧基或(C1-C4)-卤代烷氧基，m为1或2，n为1或2)具有对5-羟色胺受体的亲和力。这些化合物及其对映体、非对映体异构体、N-氧化物、多晶型、溶剂合物和药学上可接受的盐在治疗下尿道神经肌肉功能障碍和与5-HT1A受体相关的疾病的患者中具有用处。偏好1,4-二取代哌嗪(n = 1)。R1在2位偏好为F，R2偏好为环己基，R3偏好为甲氧基或2,2,2-三氟乙基。偏好地，m = 1。
• 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。
• N,N-DISUBSTITUTED DIAZOCYCLOALKANES USEFUL FOR THE TREATMENT OF CNS DISORDERS DUE TO SEROTONERGIC DYSFUNCTION
  申请人：Recordati Ireland Limited

  公开号：EP1515961A1

  公开（公告）日：2005-03-23
• US7071197B2
  申请人：——

  公开号：US7071197B2

  公开（公告）日：2006-07-04
• N,N-disubstituted diazocycloalkanes
  申请人：——

  公开号：US20040072822A1

  公开（公告）日：2004-04-15

  N,N-Disubstituted diazocycloalkanes of the formula I 1 (R 1 =halogen, R 2 =(C 3 -C 8 )-cycloalkyl, R 3 =(C 1 -C 4 )-alkoxy or (C 1 -C 4 )-haloalkoxy group, m is 1 or 2 and n is 1 or 2, have 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.

  N,N-二取代二氮环戊烷的化学式为I1（R1=卤素，R2=(C3-C8)-环烷基，R3=(C1-C4)-烷氧基或(C1-C4)-卤代烷氧基，m为1或2，n为1或2），具有对5-羟色胺受体的亲和力。这些化合物及其对映体、非对映异构体、N-氧化物、多晶形态、溶剂合物和药用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受体相关疾病的患者具有益处。