1-{[2-(8-methoxyquinolin-2-yl)phenyl]methyl}piperidin-4-one

• ChemBase ID: 754548
• Molecular Formular: C22H22N2O2
• Molecular Mass: 346.42228
• Monoisotopic Mass: 346.16812795
• SMILES: n1c(c2c(CN3CCC(=O)CC3)cccc2)ccc2c1c(OC)ccc2
• Canonical SMILES: COc1cccc2c1nc(cc2)c1ccccc1CN1CCC(=O)CC1
• InChI: InChI=1S/C22H22N2O2/c1-26-21-8-4-6-16-9-10-20(23-22(16)21)19-7-3-2-5-17(19)15-24-13-11-18(25)12-14-24/h2-10H,11-15H2,1H3
• InChIKey: IAYPJDHCGCMCOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[2-(8-methoxyquinolin-2-yl)phenyl]methyl}piperidin-4-one
• IUPAC Traditional name: 1-{[2-(8-methoxyquinolin-2-yl)phenyl]methyl}piperidin-4-one
• Synonyms: 1-[2-(8-methoxy-2-quinolinyl)benzyl]-4-piperidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.88464
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.4529607
• LogD (pH = 7.4): 3.7942853
• Log P: 3.930665
• Molar Refractivity: 102.2248 cm^3
• Polarizability: 42.4434 Å^3
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.81
• LOG S: -3.97
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 4