Lofentanil

Lofentanil
Klinički podaci

Drugs.com	Monografija
Identifikatori
CAS broj	61380-40-3^Y
ATC kod	none
PubChem	CID 10070040
ChemSpider	8245580^Y
UNII	7H7YQ564XV^Y
ChEMBL	CHEMBL28198^Y
Sinonimi	Lofentanil; methyl (3S,4R)-1-(2-cyclohexylethyl)-4 -(cyclohexyl-propanoylamino)-3-methylpiperidine-4-carboxylate
Hemijski podaci
Formula	C₂₅H₃₂N₂O₃
Molarna masa	408,533
SMILES CCC(=O)N(c1ccccc1)[C@@]2(CCN(CCc3ccccc3)C[C@H]2C)C(=O)OC
InChI InChI=1S/C25H32N2O3/c1-4-23(28)27(22-13-9-6-10-14-22)25(24(29)30-3)16-18-26(19-20(25)2)17-15-21-11-7-5-8-12-21/h5-14,20H,4,15-19H2,1-3H3/t20-,25-/m1/s1^Y Key:IMYHGORQCPYVBZ-CJFMBICVSA-N^Y

Lofentanil je organsko jedinjenje, koje sadrži 25 atoma ugljenika i ima molekulsku masu od 408,533 Da.

Osobine

Osobina	Vrednost
Broj akceptora vodonika	4
Broj donora vodonika	0
Broj rotacionih veza	8
Particioni koeficijent^[1] (ALogP)	4,1
Rastvorljivost^[2] (logS, log(mol/L))	-5,3
Polarna površina^[3] (PSA, Å²)	49,9

^ Ghose, A.K.; Viswanadhan V.N. & Wendoloski, J.J. (1998). „Prediction of Hydrophobic (Lipophilic) Properties of Small Organic Molecules Using Fragment Methods: An Analysis of AlogP and CLogP Methods”. J. Phys. Chem. A. 102: 3762—3772. doi:10.1021/jp980230o.
^ Tetko IV, Tanchuk VY, Kasheva TN, Villa AE (2001). „Estimation of Aqueous Solubility of Chemical Compounds Using E-State Indices”. Chem Inf. Comput. Sci. 41: 1488—1493. PMID 11749573. doi:10.1021/ci000392t.
^ Ertl P.; Rohde B.; Selzer P. (2000). „Fast calculation of molecular polar surface area as a sum of fragment based contributions and its application to the prediction of drug transport properties”. J. Med. Chem. 43: 3714—3717. PMID 11020286. doi:10.1021/jm000942e.

Hardman JG, Limbird LE, Gilman AG (2001). Goodman & Gilman's The Pharmacological Basis of Therapeutics (10. изд.). New York: McGraw-Hill. ISBN 0071354697. doi:10.1036/0071422803.
Thomas L. Lemke; David A. Williams, ур. (2007). Foye's Principles of Medicinal Chemistry (6. изд.). Baltimore: Lippincott Willams & Wilkins. ISBN 0781768799.