SUBSTITUENT CONSTANTS FOR ALIPHATIC FUNCTIONS OBTAINED FROM PARTITION COEFFICIENTS
SUBSTITUENT CONSTANTS FOR ALIPHATIC FUNCTIONS OBTAINED FROM PARTITION COEFFICIENTS
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DOI：
10.1021/jm00326a002
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发表时间：
1965-01-01
影响因子：
7.3
通讯作者：
HANSCH, C
中科院分区：
文献类型：
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作者：
IWASA, J;FUJITA, T;HANSCH, C
根据各种C？Hi，-(CH2)“X型衍生物在正辛醇和水之间的分配系数，确定了脂肪函数X的分配常数(*·)。以醇、酯、酮、醚等化合物对蝌蚪的麻醉作用为例，说明了*·的可加性在生物活性与化学结构关联中的实用价值。研究表明，取代基常数可用于生物活性与化学结构的定量关联。特别是，我们发现，使用电子参数，如Hammett常数、pKa值或从具有取代基常数(=)的分子轨道计算获得的电子密度，
From the partition coefficients between 1-octanol and water of a variety of derivatives of the type C «Hi,-(CH2)„X, the partition constants (*·) for the aliphatic functions X havebeen determined. The practical value of the additive character of*· for the correlation of biological activity with chemicalstructure is illustrated with data on the narcotic action of alcohols, esters, ketones, and ether on tadpoles. The relation of to µ (a chromatographic-ally determined substituent constant) is shown.Recently we have shown that substituent constants can be useful in the quantitative correlation of biological activity with chemical structure. 3 In particular, wo have found that using electronic parameters such as the Hammett-constant, pKa values, or electron densities obtainedfrom molecular orbital calculations with a substituent constant(=