8-methoxy-2-methyl-3-(piperidin-1-ylmethyl)-1,4-dihydroquinolin-4-one

• ChemBase ID: 190709
• Molecular Formular: C17H22N2O2
• Molecular Mass: 286.36878
• Monoisotopic Mass: 286.16812795
• SMILES: c1(c(=O)c2c([nH]c1C)c(OC)ccc2)CN1CCCCC1
• Canonical SMILES: COc1cccc2c1[nH]c(C)c(c2=O)CN1CCCCC1
• InChI: InChI=1S/C17H22N2O2/c1-12-14(11-19-9-4-3-5-10-19)17(20)13-7-6-8-15(21-2)16(13)18-12/h6-8H,3-5,9-11H2,1-2H3,(H,18,20)
• InChIKey: RJAHIXRRMRHBON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-methoxy-2-methyl-3-(piperidin-1-ylmethyl)-1,4-dihydroquinolin-4-one
• IUPAC Traditional name: 8-methoxy-2-methyl-3-(piperidin-1-ylmethyl)-1H-quinolin-4-one

Database IDs

• PubChem SID: 164246619
• PubChem CID: 714702

CALCULATED PROPERTIES

• Acid pKa: 9.4459715
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.0689995
• LogD (pH = 7.4): 1.8295392
• Log P: 2.4285553
• Molar Refractivity: 87.3016 cm^3
• Polarizability: 32.27734 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds