1-(5-carbamoylpyridin-2-yl)piperidine-4-carboxylic acid

• ChemBase ID: 252895
• Molecular Formular: C12H15N3O3
• Molecular Mass: 249.2658
• Monoisotopic Mass: 249.11134136
• SMILES: N1(c2ncc(C(=O)N)cc2)CCC(C(=O)O)CC1
• Canonical SMILES: OC(=O)C1CCN(CC1)c1ccc(cn1)C(=O)N
• InChI: InChI=1S/C12H15N3O3/c13-11(16)9-1-2-10(14-7-9)15-5-3-8(4-6-15)12(17)18/h1-2,7-8H,3-6H2,(H2,13,16)(H,17,18)
• InChIKey: WGGYGZHZMWRLOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-carbamoylpyridin-2-yl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-(5-carbamoylpyridin-2-yl)piperidine-4-carboxylic acid
• Synonyms: 1-[5-(aminocarbonyl)pyridin-2-yl]piperidine-4-carboxylic acid

Database IDs

• MDL Number: MFCD08691216
• PubChem SID: 164308805
• PubChem CID: 16227493

CALCULATED PROPERTIES

• Acid pKa: 3.8404493
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.2578306
• LogD (pH = 7.4): -2.8016744
• Log P: -0.7651843
• Molar Refractivity: 66.1035 cm^3
• Polarizability: 24.315914 Å^3
• Polar Surface Area: 96.52 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 284 - 286°C
• Hydrophobicity(logP): 0.185

Product Information

• Purity: 95%