3-(4-phenyl-1,2,3,6-tetrahydro-1-pyridyl)-1-bromopropane | 90823-79-3

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡啶及其衍生物
• 英文名称: 3-(4-phenyl-1,2,3,6-tetrahydro-1-pyridyl)-1-bromopropane
• 英文别名: 1-(3-Bromopropyl)-4-phenyl-1,2,3,6-tetrahydropyridine；1-(3-bromopropyl)-4-phenyl-3,6-dihydro-2H-pyridine
• CAS: 90823-79-3
• 化学式: C₁₄H₁₈BrN
• 分子量: 280.208
• InChiKey: ADMHDAJZCDWLPJ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.9
• 重原子数：
  16
• 可旋转键数：
  4
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.43
• 拓扑面积：
  3.2
• 氢给体数：
  0
• 氢受体数：
  1

反应信息

• 作为反应物：
  描述：

  3-(N-methyl-N-phenylamino)-1-isoindolinone 、 3-(4-phenyl-1,2,3,6-tetrahydro-1-pyridyl)-1-bromopropane 生成 3-(N-methylanilino)-2-[3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propyl]-3H-isoindol-1-one
  参考文献：
  名称：

  COMTE, MARIE-THERESE;GUEREMY, CLAUDE;PONSINET, GERARD

  摘要：

  DOI：

文献信息

• Isoindolinone derivatives, processes for preparing them and medicines
  申请人：Rhone-Poulenc

  公开号：US04999355A1

  公开（公告）日：1991-03-12

  Compounds of formula: ##STR1## in which: either R.sub.1 represents 4-phenyl-1,2,3,6-tetrahydro-1-pyridyl or 4-(4-fluorophenyl)-1,2,3,6-tetrahydro-1-pyridyl, R.sub.2 represents hydrogen, alkoxy of 1 or 2 carbon atoms, hydroxyl, alkyl, alkylthio, alkylcarbonyloxy, phenylalkylcarbonyloxy, phenylalkyl or --NR.sub.4 R.sub.5 in which R.sub.4 represents hydrogen or alkyl and R.sub.5 represents alkyl, phenyl, monohalogenated phenyl or pyridyl, and R.sub.3 represents a hydrogen atom, or else R.sub.2 represent phenyl and R.sub.3 represents hydrogen or hydroxyl; or R.sub.1 represnets 4-phenyl-1-piperazinyl whose phenyl nucleus has a substituent halogen atom or hydroxyl radical in the 4-position, R.sub.2 represents alkoxy and R.sub.3 represents hydrogen; it being understood that when R.sub.1 represents the 4-phenyl-1,2,3,6-tetrahydro-1-pyridyl radical, R.sub.2 is not hydroxyl and that, unless otherwise stated, the alkyl and alkoxy radicals and the alkyl and alkoxy portions contain 1 to 4 carbon atoms each in a straight or branched chain, and addition salts thereof with an inorganic or organic acid, are useful in therapy for their serotonin antagonist properties.

  式（I）化合物： ##STR1## 其中：R1代表4-苯基-1,2,3,6-四氢-1-吡啶基或4-(4-氟苯基)-1,2,3,6-四氢-1-吡啶基，R2代表氢、1或2个碳原子的烷氧基、羟基、烷基、烷硫基、烷酰氧基、苯基烷酰氧基、苯基烷基或--NR4R5，其中R4代表氢或烷基，R5代表烷基、苯基、单卤代苯基或吡啶基，且R3代表氢原子；或者R2代表苯基，R3代表氢或羟基；或者R1代表4-苯基-1-哌嗪基，其苯环在4位上有一个取代的卤素原子或羟基，R2代表烷氧基，R3代表氢；须知当R1代表4-苯基-1,2,3,6-四氢-1-吡啶基时，R2不是羟基，且除非另有说明，烷基和烷氧基基团以及烷基和烷氧基部分各自含有1至4个碳原子，呈直链或支链，以及与无机或有机酸形成的加成盐，由于其血清素拮抗特性，在治疗中具有用途。
• Schwefelhaltige Indolderivate
  申请人：MERCK PATENT GmbH

  公开号：EP0105397A1

  公开（公告）日：1984-04-18

  Schwefelhaltige Indolderivate der allgemeinen Formel worin Ind einen Indol-3-ylrest, der ein- oder zwei- fach durch Alkyl, 0-Alkyl, S-Alkyl, SO-Alkyl, SO2-Alkyl, OH, F, Cl, Br, CF3 und/oder CN oder durch eine Methylendioxygruppe substituiert sein kann, A -(CH2)n-E-CmH2m- oder -(CH2)n-E-Cm-1H2m-2CO-, n 0 oder 1, m 2,3 oder 4, E S, SO oder S02 und Ar eine unsubstituierte oder ein- oder zweifach durch Alkyl, O-Alkyl, S-Alkyl, SO-Alkyl, SO2-Alkyl, OH, F, Cl, Br, CF3 und/oder CN oder durch eine Methylendioxygruppe substituierte Phenylgruppe bedeuten und worin die Alkylgruppen jeweils 1 - 4 C-Atome besitzen, sowie deren physiologisch unbedenkliche Säureadditionssalze zeigen Wirkungen auf das Zentralnervensystem.

  通式如下的含硫吲哚衍生物 其中 Ind 是吲哚-3-基，可被烷基、0-烷基、S-烷基、SO-烷基、SO2-烷基、OH、F、Cl、Br、CF3 和/或 CN 或亚甲基二氧基单取代或二取代、 A -(CH2)n-E-CmH2m- 或 -(CH2)n-E-Cm-1H2m-2CO- 、 n 0 或 1、 m 2、3 或 4、 E S、SO 或 S02，以及 Ar 是未取代的苯基，或被烷基、O-烷基、S-烷基、SO-烷基、SO2-烷基、OH、F、Cl、Br、CF3 和/或 CN 或亚甲基二氧基单取代或二取代的苯基。 其中 每个烷基都有 1-4 个碳原子，其生理无害的酸加成盐对中枢神经系统有影响。
• COMTE, MARIE-THERESE;GUEREMY, CLAUDE;PONSINET, GERARD
  作者：COMTE, MARIE-THERESE、GUEREMY, CLAUDE、PONSINET, GERARD

  DOI：——

  日期：——
• METHODS FOR DESIGNING PARP INHIBITORS AND USES THEREOF
  申请人：Ossovskaya Valeria

  公开号：US20080076778A1

  公开（公告）日：2008-03-27

  The present invention relates to a computer-assisted method of a designing of a PARP inhibitor comprising: a) determining an interaction between a candidate PARP protein and a known PARP inhibitor by evaluating a binding of the PARP protein to the known PARP inhibitor; b) based on the interaction, designing a candidate PARP inhibitor; c) determining an interaction between the PARP protein and the candidate PARP inhibitor by evaluating a binding of the PARP protein to the candidate PARP inhibitor; and d) concluding that the candidate PARP inhibitor inhibits the PARP protein wherein the conclusion is based on the interaction of step c). The invention also provides methods for treatment of diseases with the candidate PARP inhibitors.
• Methods and compositions for the treatment of cancer using benzopyrone-type PARP inhibitors
  申请人：Ossovskaya Valeria

  公开号：US20090149417A1

  公开（公告）日：2009-06-11

  The present invention provides compositions of matter, kits and methods for their use in the treatment of cancer. In particular, the invention provides compositions and methods for treating cancer in a subject by inhibiting a poly-ADP-ribose polymerase, as well as providing formulations and modes of administering such compositions.