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168572

An approach of quantum chemical methods for the development and substantiation of the structure of new piperidine compounds

Article

Last updated: 01 Jan 2025

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Subjects

-

Tags

Organic chemistry

Abstract

The main research direction uses computational computer programs that establish the structural features of new modified piperidine compounds. The analysis of molecular models of piperidine derivatives using the semiempirical PM3 method of the HyperChem program (version 8.0.8) shows the practicality of synthesizing seven drugs and thermodynamic stability for the structures. All compounds have one nucleophilic reaction (oxygen in benzoyl radical) based on the calculations of the piperidine charges and their derivatives. The chemical stability of piperidine derivatives directly depends on the highest occupied molecular orbital (HOMO) energy gap and the lowest unoccupied molecular orbital (LUMO). All investigated model structures 4, 6, 7, 10 are nucleophiles. Compounds 2, 3, and 15 acts as electrophiles, attributed to the absence of benzyloxy radical in their structure. Based on the calculations of dipole moments, all the considered compounds have high polarity and will be readily soluble in almost all polar solvents: water and alcohol. This confirms the possibility of obtaining various dosage forms based on the investigated compounds on an industrial scale.

DOI

10.21608/ejchem.2021.69873.3537

Keywords

HyperChem, Piperidine, Electron density, Reactivity, Charge Characteristics

Authors

First Name

Аssyl

Last Name

Boshkayeva

MiddleName

-

Affiliation

1Kazakh National Medical University, 94 Tole Bi Street, 050000 Almaty, Kazakhstan

Email

lashynk@mail.ru

City

Almaty

Orcid

-

First Name

Galiya

Last Name

Sayakova

MiddleName

-

Affiliation

Department of Pharmaceutical and Toxicological Chemistry, Pharmacognosy and Botany of S. D. Asfendiyarov KazNMU Almaty, Kazakhstan

Email

avicenna.kz@bk.ru

City

Almaty

Orcid

-

First Name

Lashyn

Last Name

Kiyekbayeva

MiddleName

-

Affiliation

Faculties of Pharmacy, Public Health and Nursing, Almaty, Kazakhstan

Email

kenes65@mail.ru

City

Almaty

Orcid

-

First Name

Lyazzat

Last Name

Bekbayeva

MiddleName

-

Affiliation

S.D. Asfendiyarov Kazakh National Medical University, Department of Biochemistry, 88 Tole bi St., Almaty, Kazakhstan

Email

lyazzat_bk2019@mail.ru

City

Almaty

Orcid

0000-0002-0804-1259

First Name

Nurgul

Last Name

Dyusenova

MiddleName

-

Affiliation

Department of Pharmaceutical and Toxicological Chemistry, Pharmacognosy and Botany of S.D. Asfendiyarov Kazakh National Medical University, Almaty, Kazakhstan

Email

nur.8181@mail.ru

City

Almaty

Orcid

-

First Name

Gulmira

Last Name

Akhmetova

MiddleName

-

Affiliation

Chemical Sciences Institute named after A.B. Bekturov, Almaty, Kazakhstan

Email

gulakhmet@mail.ru

City

Almaty

Orcid

-

First Name

Assem

Last Name

Mamurova

MiddleName

-

Affiliation

Department of Biodiversity and Bioresources, al-Farabi Kazakh National University, 71 al-Farabi Ave, 050040, Almaty, Kazakhstan

Email

amamurova81@mail.ru

City

Almaty

Orcid

-

First Name

Aigul

Last Name

Akhmetova

MiddleName

-

Affiliation

Department of Biodiversity and Bioresources, al-Farabi Kazakh National University, 71 al-Farabi Ave, 050040, Almaty, Kazakhstan

Email

utgnbk@mail.ru

City

Almaty

Orcid

-

Volume

64

Article Issue

9

Related Issue

27062

Issue Date

2021-09-01

Receive Date

2021-03-28

Publish Date

2021-09-01

Page Start

5,143

Page End

5,151

Print ISSN

0449-2285

Online ISSN

2357-0245

Article File

EJCHEM_Volume 64_Issue 9_Pages 5143-5151.pdf

PDF . 545.1kB

Link

https://ejchem.journals.ekb.eg/article_168572.html

Detail API

https://ejchem.journals.ekb.eg/service?article_code=168572

Order

46

Type

Original Article

Type Code

297

Publication Type

Journal

Publication Title

Egyptian Journal of Chemistry

Publication Link

https://ejchem.journals.ekb.eg/

MainTitle

An approach of quantum chemical methods for the development and substantiation of the structure of new piperidine compounds

Details

Type

Article

Created At

22 Jan 2023