6-(piperidin-4-yl)-1,2-dihydropyridin-2-one

• ChemBase ID: 798793
• Molecular Formular: C10H14N2O
• Molecular Mass: 178.23096
• Monoisotopic Mass: 178.11061308
• SMILES: [nH]1c(=O)cccc1C1CCNCC1
• Canonical SMILES: O=c1cccc([nH]1)C1CCNCC1
• InChI: InChI=1S/C10H14N2O/c13-10-3-1-2-9(12-10)8-4-6-11-7-5-8/h1-3,8,11H,4-7H2,(H,12,13)
• InChIKey: OHIFQPWFXHKVOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(piperidin-4-yl)-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 6-(piperidin-4-yl)-1H-pyridin-2-one
• Synonyms: 6-(piperidin-4-yl)pyridin-2(1H)-one

Database IDs

• CAS Number: 1138218-09-3

CALCULATED PROPERTIES

• Acid pKa: 11.518181
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.2557595
• LogD (pH = 7.4): -2.604129
• Log P: -0.1958766
• Molar Refractivity: 54.0902 cm^3
• Polarizability: 19.941797 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%