1-(1-methyl-2-oxo-1,2-dihydropyridine-4-carbonyl)piperidine-3-carboxylic acid

• ChemBase ID: 267809
• Molecular Formular: C13H16N2O4
• Molecular Mass: 264.27714
• Monoisotopic Mass: 264.111007
• SMILES: c1(C(=O)N2CC(C(=O)O)CCC2)cc(=O)n(cc1)C
• Canonical SMILES: OC(=O)C1CCCN(C1)C(=O)c1ccn(c(=O)c1)C
• InChI: InChI=1S/C13H16N2O4/c1-14-6-4-9(7-11(14)16)12(17)15-5-2-3-10(8-15)13(18)19/h4,6-7,10H,2-3,5,8H2,1H3,(H,18,19)
• InChIKey: BACHKKMDBQNGMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-methyl-2-oxo-1,2-dihydropyridine-4-carbonyl)piperidine-3-carboxylic acid
• IUPAC Traditional name: 1-(1-methyl-2-oxopyridine-4-carbonyl)piperidine-3-carboxylic acid
• Synonyms: 1-[(1-methyl-2-oxo-1,2-dihydropyridin-4-yl)carbonyl]piperidine-3-carboxylic acid

Database IDs

• MDL Number: MFCD12656807
• PubChem SID: 164323719
• PubChem CID: 43355886

CALCULATED PROPERTIES

• Acid pKa: 4.0853567
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.8864
• LogD (pH = 7.4): -3.565372
• Log P: -0.5395257
• Molar Refractivity: 68.7847 cm^3
• Polarizability: 25.752014 Å^3
• Polar Surface Area: 77.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 208 - 210°C
• Hydrophobicity(logP): -0.69

Product Information

• Purity: 95%