N-Metilspiperon

N-Metilspiperon
Identifikacija
  • 87539-19-3 ДаY
3D model (Jmol)
  • interaktivna slika
PubChem[1][2] C ID
  • 119146
SMILES
  • CN1CN(c2ccccc2)C3(CCN(CCCC(=O)c4ccc(F)cc4)CC3)C1=O
Svojstva
C24H28FN3O2
Molarna masa 409,496
Ukoliko nije drugačije napomenuto, podaci se odnose na standardno stanje materijala (na 25 °C [77 °F], 100 kPa).
Reference infokutije

N-Metilspiperon je organsko jedinjenje, koje sadrži 24 atoma ugljenika i ima molekulsku masu od 409,496 Da.

Osobine

Osobina Vrednost
Broj akceptora vodonika 4
Broj donora vodonika 0
Broj rotacionih veza 6
Particioni koeficijent[3] (ALogP) 3,3
Rastvorljivost[4] (logS, log(mol/L)) -4,0
Polarna površina[5] (PSA, Å2) 43,9

Reference

  1. ^ Li Q, Cheng T, Wang Y, Bryant SH (2010). „PubChem as a public resource for drug discovery.”. Drug Discov Today. 15 (23-24): 1052—7. PMID 20970519. doi:10.1016/j.drudis.2010.10.003.  уреди
  2. ^ Evan E. Bolton; Yanli Wang; Paul A. Thiessen; Stephen H. Bryant (2008). „Chapter 12 PubChem: Integrated Platform of Small Molecules and Biological Activities”. Annual Reports in Computational Chemistry. 4: 217—241. doi:10.1016/S1574-1400(08)00012-1. 
  3. ^ 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. 
  4. ^ 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. 
  5. ^ 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. 

Literatura

  • Clayden, Jonathan; Greeves, Nick; Warren, Stuart; Wothers, Peter (2001). Organic Chemistry (I изд.). Oxford University Press. ISBN 978-0-19-850346-0. 
  • Smith, Michael B.; March, Jerry (2007). Advanced Organic Chemistry: Reactions, Mechanisms, and Structure (6th изд.). New York: Wiley-Interscience. ISBN 0-471-72091-7. 
  • Katritzky A.R.; Pozharskii A.F. (2000). Handbook of Heterocyclic Chemistry (Second изд.). Academic Press. ISBN 0080429882. 

Spoljašnje veze

  • Portal Hemija
N-Metilspiperon на Викимедијиној остави.
  • N-Methylspiperone