2-[(2-phenylquinolin-4-yl)oxy]-1-(piperidin-1-yl)ethan-1-one

• ChemBase ID: 84825
• Molecular Formular: C22H22N2O2
• Molecular Mass: 346.42228
• Monoisotopic Mass: 346.16812795
• SMILES: n1c(cc(c2ccccc12)OCC(=O)N1CCCCC1)c1ccccc1
• Canonical SMILES: O=C(N1CCCCC1)COc1cc(nc2c1cccc2)c1ccccc1
• InChI: InChI=1S/C22H22N2O2/c25-22(24-13-7-2-8-14-24)16-26-21-15-20(17-9-3-1-4-10-17)23-19-12-6-5-11-18(19)21/h1,3-6,9-12,15H,2,7-8,13-14,16H2
• InChIKey: VPESDZBNLLFLLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-phenylquinolin-4-yl)oxy]-1-(piperidin-1-yl)ethan-1-one
• IUPAC Traditional name: 2-[(2-phenylquinolin-4-yl)oxy]-1-(piperidin-1-yl)ethanone
• Synonyms: 2-[(2-phenylquinolin-4-yl)oxy]-1-piperidinoethan-1-one

Database IDs

• MDL Number: MFCD02090024
• PubChem SID: 162071941
• PubChem CID: 2794941

CALCULATED PROPERTIES

• Acid pKa: 16.58559
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.8098574
• LogD (pH = 7.4): 3.9725223
• Log P: 3.9750638
• Molar Refractivity: 101.0489 cm^3
• Polarizability: 42.0315 Å^3
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true