N-cyclohexyl-2-phenylquinoline-4-carboxamide

• ChemBase ID: 179824
• Molecular Formular: C22H22N2O
• Molecular Mass: 330.42288
• Monoisotopic Mass: 330.17321333
• SMILES: c1(C(=O)NC2CCCCC2)cc(nc2c1cccc2)c1ccccc1
• Canonical SMILES: O=C(c1cc(nc2c1cccc2)c1ccccc1)NC1CCCCC1
• InChI: InChI=1S/C22H22N2O/c25-22(23-17-11-5-2-6-12-17)19-15-21(16-9-3-1-4-10-16)24-20-14-8-7-13-18(19)20/h1,3-4,7-10,13-15,17H,2,5-6,11-12H2,(H,23,25)
• InChIKey: NGGJLKXQMPYPPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclohexyl-2-phenylquinoline-4-carboxamide
• IUPAC Traditional name: N-cyclohexyl-2-phenylquinoline-4-carboxamide
• Synonyms: Cycinchophene

Database IDs

• CAS Number: 60996-89-6
• PubChem SID: 164235734
• PubChem CID: 757602

CALCULATED PROPERTIES

• Acid pKa: 15.359181
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.037354
• LogD (pH = 7.4): 5.0375605
• Log P: 5.037563
• Molar Refractivity: 99.7328 cm^3
• Polarizability: 41.19323 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Application(s): Antirheumatic