2-(p-t-butylphenyl)propan-1,3-diol | 115169-49-8

• 分子结构分类: 有机化合物 - 脂质和类脂质分子 - 异戊烯醇脂质
• 英文名称: 2-(p-t-butylphenyl)propan-1,3-diol
• 英文别名: 2-(4-tert-butylphenyl)propane-1,3-diol
• CAS: 115169-49-8
• 化学式: C₁₃H₂₀O₂
• 分子量: 208.301
• InChiKey: MNXMPWKKHMTMJB-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.3
• 重原子数：
  15
• 可旋转键数：
  4
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.54
• 拓扑面积：
  40.5
• 氢给体数：
  2
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  2-(p-t-butylphenyl)propan-1,3-diol 在 4-二甲氨基吡啶 、 sodium azide 、 三乙胺 、 三苯基膦 作用下， 以 四氢呋喃 、 二氯甲烷 、 N,N-二甲基甲酰胺 为溶剂， 生成 2-(4-(tert-butyl)phenyl)-3-isothiocyanatopropyl pivalate
  参考文献：
  名称：

  Structure–activity relationships and molecular modeling of the N-(3-pivaloyloxy-2-benzylpropyl)-N′-[4-(methylsulfonylamino)benzyl] thiourea template for TRPV1 antagonism

  摘要：

  The structure-activity relationships of N-(3-acyloxy-2-benzylpropyl)-N'-4-[(methylsulfonylamino) benzyl] thioureas, which represent simplified RTX-based vanilloids, were investigated by varying the distances between the four principal pharmacophores and assessing binding and antagonistic activity on rTRPV1. The analysis indicated that a 3-pivaloyloxy-2-benzylpropyl C-region conferred the best potency in binding affinity and antagonism. The molecular modeling of this best template with the tetrameric homology model of rTRPV1 was performed to identify its binding interactions with the receptor. (C) 2012 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2012.04.034
• 作为产物：
  描述：

  diethyl α-(4-tert-butylphenyl)malonate 以 乙醚 、 sodium 为溶剂， 以95%的产率得到2-(p-t-butylphenyl)propan-1,3-diol
  参考文献：
  名称：

  N-disubstituted cycloalkylmethyl amines useful as fungicides

  摘要：

  具有植物杀菌特性的化合物的化学式为：及其立体异构体，其中R₁和R₂分别代表氢原子、卤素原子或含有1至4个碳原子的烷基基团，R₃和R₄分别代表氢或含有1至4个碳原子的烷基基团，R₅和R₆分别代表含有1至4个碳原子的烷基基团或R₅和R₆与相邻的氮原子一起形成可能包含额外杂原子的杂环环，X和Y分别代表氢原子、卤素原子或烷基、环烷基、环烷基烷基、烯基、炔基、芳基、芳基烷基、烷氧基或芳氧基，n的值为0或1，Q和Z是定义的桥接基团。

  公开号：

  EP0253501A3

文献信息

• 5-HYDROXYPYRIMIDINE-4-CARBOXAMIDE COMPOUND
  申请人：Kuribayashi Takeshi

  公开号：US20110112103A1

  公开（公告）日：2011-05-12

  The present invention provides compounds which promote erythropoietin production. Compounds represented by the following general formula (1) or pharmacologically acceptable salts thereof are provided: [wherein, R 1 represents a group —X-Q 1 , X-Q 1 -Y-Q 2 or X-Q 1 -Y-Q 2 -Z-Q 3 , X represents a single bond, —CH 2 — or the like, Q 1 represents a monocyclic or bicyclic heterocyclic group which may have substituent(s), Y represents a single bond, —CH 2 —, or the like, Q 2 represents a monocyclic or bicyclic hydrocarbon ring group which may have substituent(s) or a monocyclic or bicyclic heterocyclic group which may have substituent(s), Z represents a single bond, —CR 11 R 12 — or the like, R 11 and R 12 each independently represents a hydrogen atom, a halogen atom or the like, Q 3 represents a phenyl group which may have substituent(s), a C 3 -C 7 cycloalkyl group which may have substituent(s), a C 3 -C 7 cycloalkenyl group which may have substituent(s) or a monocyclic or bicyclic heterocyclic group which may have substituent(s), R 2 represents a C 1 -C 3 alkyl group or the like, and R 3 represents a hydrogen atom or a methyl group].

  本发明提供促进促红细胞生成素产生的化合物。提供以下一般式（1）表示的化合物或其药理学上可接受的盐： [其中，R 1 表示一个基团-X-Q 1 ，X-Q 1 -Y-Q 2 或X-Q 1 -Y-Q 2 -Z-Q 3 ，X表示一个单键，-CH 2 -或类似物，Q 1 表示可能具有取代基的单环或双环杂环基团，Y表示一个单键，-CH 2 -或类似物，Q 2 表示可能具有取代基的单环或双环碳氢环基团或可能具有取代基的单环或双环杂环基团，Z表示一个单键，-CR 11 R 12 -或类似物，R 11 和R 12 各自独立地表示氢原子、卤素原子或类似物，Q 3 表示可能具有取代基的苯基团，可能具有取代基的C 3 -C 7 环烷基团，可能具有取代基的C 3 -C 7 环烯基团或可能具有取代基的单环或双环杂环基团，R 2 表示C 1 -C 3 烷基团或类似物，R 3 表示氢原子或甲基基团]。
• N-disubstituted cycloalkylmethyl amines useful as fungicides
  申请人：IMPERIAL CHEMICAL INDUSTRIES PLC

  公开号：EP0253501A3

  公开（公告）日：1990-04-04

  Compounds having plant fungicidal properties are of formula: and stereoisomers thereof, wherein R₁ and R₂, each represent a hydrogen atom, a halogen atom, or an alkyl group containing from 1 to 4 carbon atoms, R₃ and R₄ each represent a hydrogen or an alkyl group containing from 1 to 4 carbon atoms, R₅ and R₆ each represent an alkyl group containing from 1 to 4 carbon atoms or R₅ and R₆ together with the adjacent nitrogen atom form a heterocyclic ring which may optionally contain an additional heteroatom, X and Y each represent a hydrogen atom, a halogen atom, or an alkyl, cycloalkyl, cycloalkylalkyl, alkenyl, alkynyl, aryl, aralkyl, alkoxy or aryloxy group, n has the value 0 or 1 and Q and Z are bridging groups as defined.

  具有植物杀菌特性的化合物的化学式为：及其立体异构体，其中R₁和R₂分别代表氢原子、卤素原子或含有1至4个碳原子的烷基基团，R₃和R₄分别代表氢或含有1至4个碳原子的烷基基团，R₅和R₆分别代表含有1至4个碳原子的烷基基团或R₅和R₆与相邻的氮原子一起形成可能包含额外杂原子的杂环环，X和Y分别代表氢原子、卤素原子或烷基、环烷基、环烷基烷基、烯基、炔基、芳基、芳基烷基、烷氧基或芳氧基，n的值为0或1，Q和Z是定义的桥接基团。
• ANTHONY, VIVIENNE MARGARET;URCH, CHRISTOPHER JOHN;WORTHINGTON, PAUL ANTHO+
  作者：ANTHONY, VIVIENNE MARGARET、URCH, CHRISTOPHER JOHN、WORTHINGTON, PAUL ANTHO+

  DOI：——

  日期：——
• Structure–activity relationships and molecular modeling of the N-(3-pivaloyloxy-2-benzylpropyl)-N′-[4-(methylsulfonylamino)benzyl] thiourea template for TRPV1 antagonism
  作者：Rahul S. Bhondwe、Dong Wook Kang、Myeong Seop Kim、Ho Shin Kim、Seul-gi Park、Karam Son、Sun Choi、Krystle A. Lang Kuhs、Vladimir A. Pavlyukovets、Larry V. Pearce、Peter M. Blumberg、Jeewoo Lee

  DOI：10.1016/j.bmcl.2012.04.034

  日期：2012.6

  The structure-activity relationships of N-(3-acyloxy-2-benzylpropyl)-N'-4-[(methylsulfonylamino) benzyl] thioureas, which represent simplified RTX-based vanilloids, were investigated by varying the distances between the four principal pharmacophores and assessing binding and antagonistic activity on rTRPV1. The analysis indicated that a 3-pivaloyloxy-2-benzylpropyl C-region conferred the best potency in binding affinity and antagonism. The molecular modeling of this best template with the tetrameric homology model of rTRPV1 was performed to identify its binding interactions with the receptor. (C) 2012 Elsevier Ltd. All rights reserved.