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

• ChemBase ID: 192720
• Molecular Formular: C16H20N2O
• Molecular Mass: 256.3428
• Monoisotopic Mass: 256.15756327
• SMILES: c1(c(=O)c2c([nH]c1C)cccc2)CN1CCCCC1
• Canonical SMILES: Cc1[nH]c2ccccc2c(=O)c1CN1CCCCC1
• InChI: InChI=1S/C16H20N2O/c1-12-14(11-18-9-5-2-6-10-18)16(19)13-7-3-4-8-15(13)17-12/h3-4,7-8H,2,5-6,9-11H2,1H3,(H,17,19)
• InChIKey: XHTAAEZHPPFTSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164248630
• PubChem CID: 710590

CALCULATED PROPERTIES

• Acid pKa: 10.269699
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.13906762
• LogD (pH = 7.4): 1.910368
• Log P: 2.8258946
• Molar Refractivity: 80.8384 cm^3
• Polarizability: 29.770393 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