N-(5-methyl-1,2-oxazol-3-yl)piperidine-4-carboxamide

• ChemBase ID: 115844
• Molecular Formular: C10H15N3O2
• Molecular Mass: 209.245
• Monoisotopic Mass: 209.11642674
• SMILES: c1(noc(c1)C)NC(=O)C1CCNCC1
• Canonical SMILES: O=C(C1CCNCC1)Nc1noc(c1)C
• InChI: InChI=1S/C10H15N3O2/c1-7-6-9(13-15-7)12-10(14)8-2-4-11-5-3-8/h6,8,11H,2-5H2,1H3,(H,12,13,14)
• InChIKey: SSMGRXDFLCKGGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-methyl-1,2-oxazol-3-yl)piperidine-4-carboxamide
• IUPAC Traditional name: N-(5-methyl-1,2-oxazol-3-yl)piperidine-4-carboxamide
• Synonyms: N-(5-methylisoxazol-3-yl)piperidine-4-carboxamide trifluoroacetate; N-(5-methyl-1,2-oxazol-3-yl)piperidine-4-carboxamide

Database IDs

• MDL Number: MFCD09723970; MFCD16661123
• PubChem SID: 162100757
• PubChem CID: 22690138

CALCULATED PROPERTIES

• Acid pKa: 11.249529
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.752822
• LogD (pH = 7.4): -2.1674333
• Log P: 0.21997061
• Molar Refractivity: 58.2578 cm^3
• Polarizability: 21.162504 Å^3
• Polar Surface Area: 67.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.354
• Hydrophobicity(logP): -0.174

Product Information

• Purity: 95%; 95+%
• Salt Data: CF3COOH