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

• ChemBase ID: 191125
• Molecular Formular: C17H22N2O
• Molecular Mass: 270.36938
• Monoisotopic Mass: 270.17321333
• SMILES: c1(c(=O)c2c([nH]c1C)c(ccc2)C)CN1CCCCC1
• Canonical SMILES: Cc1[nH]c2c(C)cccc2c(=O)c1CN1CCCCC1
• InChI: InChI=1S/C17H22N2O/c1-12-7-6-8-14-16(12)18-13(2)15(17(14)20)11-19-9-4-3-5-10-19/h6-8H,3-5,9-11H2,1-2H3,(H,18,20)
• InChIKey: ZHJAXNIPIYQAKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164247035
• PubChem CID: 730098

CALCULATED PROPERTIES

• Acid pKa: 10.264696
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6328027
• LogD (pH = 7.4): 2.4034872
• Log P: 3.3393161
• Molar Refractivity: 85.8796 cm^3
• Polarizability: 31.536528 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds