2-[1-(1-methyl-2-oxo-1,2-dihydropyridine-4-carbonyl)piperidin-2-yl]acetic acid

• ChemBase ID: 268178
• Molecular Formular: C14H18N2O4
• Molecular Mass: 278.30372
• Monoisotopic Mass: 278.12665707
• SMILES: C(=O)(N1C(CC(=O)O)CCCC1)c1cc(=O)n(cc1)C
• Canonical SMILES: OC(=O)CC1CCCCN1C(=O)c1ccn(c(=O)c1)C
• InChI: InChI=1S/C14H18N2O4/c1-15-7-5-10(8-12(15)17)14(20)16-6-3-2-4-11(16)9-13(18)19/h5,7-8,11H,2-4,6,9H2,1H3,(H,18,19)
• InChIKey: VIVSJTMOXCVSCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(1-methyl-2-oxo-1,2-dihydropyridine-4-carbonyl)piperidin-2-yl]acetic acid
• IUPAC Traditional name: [1-(1-methyl-2-oxopyridine-4-carbonyl)piperidin-2-yl]acetic acid
• Synonyms: 2-{1-[(1-methyl-2-oxo-1,2-dihydropyridin-4-yl)carbonyl]piperidin-2-yl}acetic acid

Database IDs

• MDL Number: MFCD16547737
• PubChem SID: 164324088
• PubChem CID: 47003244

CALCULATED PROPERTIES

• Acid pKa: 4.2030787
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.3790386
• LogD (pH = 7.4): -3.0932345
• Log P: -0.1604809
• Molar Refractivity: 73.153 cm^3
• Polarizability: 27.578896 Å^3
• Polar Surface Area: 77.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 194 - 196°C
• Hydrophobicity(logP): -0.071

Product Information

• Purity: 95%