1-(4-nitrobenzoyl)piperidine-4-carboxamide

• ChemBase ID: 40068
• Molecular Formular: C13H15N3O4
• Molecular Mass: 277.2759
• Monoisotopic Mass: 277.10625598
• SMILES: C1CN(CCC1C(=O)N)C(=O)c1ccc(cc1)[N+](=O)[O-]
• Canonical SMILES: NC(=O)C1CCN(CC1)C(=O)c1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C13H15N3O4/c14-12(17)9-5-7-15(8-6-9)13(18)10-1-3-11(4-2-10)16(19)20/h1-4,9H,5-8H2,(H2,14,17)
• InChIKey: WTRQTFDCQZCLFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-nitrobenzoyl)piperidine-4-carboxamide
• IUPAC Traditional name: 1-(4-nitrobenzoyl)piperidine-4-carboxamide
• Synonyms: 1-(4-Nitrobenzoyl)-4-piperidinecarboxamide

Database IDs

• MDL Number: MFCD00861248
• PubChem SID: 162044831
• PubChem CID: 870357

CALCULATED PROPERTIES

• Acid pKa: 15.527915
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.47738943
• LogD (pH = 7.4): 0.47739044
• Log P: 0.47739047
• Molar Refractivity: 72.4586 cm^3
• Polarizability: 26.65135 Å^3
• Polar Surface Area: 109.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 207 - 210 °C; 207-210°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%