13-chloro-2-(1-methylpiperidin-4-ylidene)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene

• ChemBase ID: 165600
• Molecular Formular: C20H19ClN2
• Molecular Mass: 322.83126
• Monoisotopic Mass: 322.1236763
• SMILES: C1=Cc2c(C(=C3CCN(CC3)C)c3c1cccn3)ccc(c2)Cl
• Canonical SMILES: CN1CCC(=C2c3ccc(cc3C=Cc3c2nccc3)Cl)CC1
• InChI: InChI=1S/C20H19ClN2/c1-23-11-8-14(9-12-23)19-18-7-6-17(21)13-16(18)5-4-15-3-2-10-22-20(15)19/h2-7,10,13H,8-9,11-12H2,1H3
• InChIKey: UQPDCFDFUFTVEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 13-chloro-2-(1-methylpiperidin-4-ylidene)-4-azatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene
• IUPAC Traditional name: 13-chloro-2-(1-methylpiperidin-4-ylidene)-4-azatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene
• Synonyms: 8-chloro-11-(1-methyl-4-piperidinylidene)-11H-benzo[5,6]cyclohepta[1,2-b]pyridine; 5,6-Dehydro-N-methyl Desloratadine

Database IDs

• CAS Number: 117811-18-4
• PubChem SID: 162259733
• PubChem CID: 22914786

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8476717
• LogD (pH = 7.4): 3.5888033
• Log P: 4.155064
• Molar Refractivity: 107.4501 cm^3
• Polarizability: 37.287914 Å^3
• Polar Surface Area: 16.13 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - D229120

A derivative of Loratadine as dual antagonist of platelet activating factor (PAF) and histamine. An antiinflammatory agent.

REFERENCES

• Piwinski, J.J., et al.: J. Med. Chem., 34, 457 (1991)