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| - Conformer-Specific Partition Coefficient: Theory and Determination
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| - The first conformer-specific partition coefficients are presented. Relationships between the macroscopic andthe rotamer-specific partition coefficients are deduced. Constituents of the determination are shown to be theconformer (rotamer) mole fractions in both solvents and the macroscopic partition coefficient. Feasibility ofthe method is exemplified on amphetamine, a flexible molecule of psychostimulant activity. Partitioncoefficients of the most hydrophilic and most lipophilic amphetamine rotamers differ by a factor of 1.4. Theconformer-specific partition coefficients are interpreted in terms of intramolecular interactions of the moieties,which are modulated by solvation effects on the rotamer-specific group settings.
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