1-methyl-3-(pyridine-3-carbonyl)piperidin-2-one

• ChemBase ID: 174030
• Molecular Formular: C12H14N2O2
• Molecular Mass: 218.25176
• Monoisotopic Mass: 218.1055277
• SMILES: c1ccncc1C(=O)C1C(=O)N(CCC1)C
• Canonical SMILES: O=C1N(C)CCCC1C(=O)c1cccnc1
• InChI: InChI=1S/C12H14N2O2/c1-14-7-3-5-10(12(14)16)11(15)9-4-2-6-13-8-9/h2,4,6,8,10H,3,5,7H2,1H3
• InChIKey: PCOQHFLEFHSFHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-3-(pyridine-3-carbonyl)piperidin-2-one
• IUPAC Traditional name: 1-methyl-3-(pyridine-3-carbonyl)piperidin-2-one
• Synonyms: 1-Methyl-3-(3-pyridinylcarbonyl)-2-piperidinone; 1-Methyl-3-nicotinoyl-2-piperidone

Database IDs

• CAS Number: 91566-93-7
• PubChem SID: 164229940
• PubChem CID: 5084631

CALCULATED PROPERTIES

• Acid pKa: 12.131648
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.352862
• LogD (pH = 7.4): 0.35978368
• Log P: 0.35988092
• Molar Refractivity: 59.7075 cm^3
• Polarizability: 22.864054 Å^3
• Polar Surface Area: 50.27 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol
• Apperance: Yellow Oil