7-(piperidin-4-yl)-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase ID: 801004
• Molecular Formular: C14H18N2O
• Molecular Mass: 230.30552
• Monoisotopic Mass: 230.14191321
• SMILES: c1(cc2c(cc1)CCC(=O)N2)C1CCNCC1
• Canonical SMILES: O=C1CCc2c(N1)cc(cc2)C1CCNCC1
• InChI: InChI=1S/C14H18N2O/c17-14-4-3-11-1-2-12(9-13(11)16-14)10-5-7-15-8-6-10/h1-2,9-10,15H,3-8H2,(H,16,17)
• InChIKey: HVPMYWNYRDNIHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(piperidin-4-yl)-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC Traditional name: 7-(piperidin-4-yl)-3,4-dihydro-1H-quinolin-2-one
• Synonyms: 7-Piperidin-4-yl-3,4-dihydro-1H-quinolin-2-one

Database IDs

• CAS Number: 886362-81-8

CALCULATED PROPERTIES

• Acid pKa: 13.86949
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.5997823
• LogD (pH = 7.4): -0.9353472
• Log P: 1.6216837
• Molar Refractivity: 69.6069 cm^3
• Polarizability: 26.246325 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%