Metilendioksibenzilpiperazin

Metilendioksibenzilpiperazin
Klinički podaci


Drugs.com	Monografija
Identifikatori
CAS broj	32231-06-4^Y
ATC kod	none
PubChem	CID 94426
Hemijski podaci
Formula	C₁₂H₁₆N₂O₂
Molarna masa	220,268
SMILES C(N1CCNCC1)c2ccc3OCOc3c2
InChI InChI=1S/C12H16N2O2/c1-2-11-12(16-9-15-11)7-10(1)8-14-5-3-13-4-6-14/h1-2,7,13H,3-6,8-9H2^Y Key:NBOOZXVYXHATOW-UHFFFAOYSA-N^Y

Metilendioksibenzilpiperazin je organsko jedinjenje, koje sadrži 12 atoma ugljenika i ima molekulsku masu od 220,268 Da.

Osobine

Osobina	Vrednost
Broj akceptora vodonika	4
Broj donora vodonika	1
Broj rotacionih veza	2
Particioni koeficijent^[1] (ALogP)	1,1
Rastvorljivost^[2] (logS, log(mol/L))	-1,3
Polarna površina^[3] (PSA, Å²)	33,7

^ 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.