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Determination of lipophilicity of α-(4-phenylpiperazine) derivatives of N-benzylamides using chromatographic and computational methods

✍ Scribed by Marek Bajda; Adam Bucki; Jakub Szlęk; Marta Szwaczkiewicz; Maciej Świerczek; Barbara Malawska

Publisher: John Wiley and Sons
Year: 2008
Tongue: English
Weight: 138 KB
Volume: 22
Category: Article
ISSN: 0269-3879
DOI: 10.1002/bmc.951

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✦ Synopsis

Abstract

This paper describes the evaluation of lipophilicity of α‐(4‐phenylpiperazine) derivatives of N‐benzylamides. We employed reversed‐phase thin‐layer chromatography (RP‐TLC) and reversed‐phase high performance liquid chromatography (RP‐HPLC) as experimental methods, using mixtures of acetonitrile and water as the mobile phases with addition of 0.1%TFA in the HPLC experiments. Retention parameters (R~M~) and capacity factors (log k) determined by applying these methods were linearly dependent on the acetonitrile concentration and enabled us to estimate the relative lipophilicity factors: R~M0~ and log k~0~. These factors were compared with the calculated partition coefficients C log P obtained using several software packages. The results indicate that both experimental methods (RP‐TLC and RP‐HPLC) yielded similar results, and these methods enable determining the lipophilicity of α‐(4‐phenylpiperazine) derivatives of N‐benzylamides. Significant correlations were found between log P values calculated by Pallas, ALOGPS and C log P Chem3D programs and the experimental data. Copyright © 2007 John Wiley & Sons, Ltd.

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