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

• ChemBase ID: 268127
• Molecular Formular: C13H16N2O4
• Molecular Mass: 264.27714
• Monoisotopic Mass: 264.111007
• SMILES: N1(C(=O)c2cc(=O)n(cc2)C)C(C(=O)O)CCCC1
• Canonical SMILES: OC(=O)C1CCCCN1C(=O)c1ccn(c(=O)c1)C
• InChI: InChI=1S/C13H16N2O4/c1-14-7-5-9(8-11(14)16)12(17)15-6-3-2-4-10(15)13(18)19/h5,7-8,10H,2-4,6H2,1H3,(H,18,19)
• InChIKey: FKIVXFAXQUEDDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12656819
• PubChem SID: 164324037
• PubChem CID: 43356068

CALCULATED PROPERTIES

• Acid pKa: 3.8557873
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.7944263
• LogD (pH = 7.4): -3.3807561
• Log P: -0.14369291
• Molar Refractivity: 68.5287 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

• Hydrophobicity(logP): -0.145

Product Information

• Purity: 95%