1-(4-nitrophenyl)piperidine-4-carboxamide

• ChemBase ID: 22002
• Molecular Formular: C12H15N3O3
• Molecular Mass: 249.2658
• Monoisotopic Mass: 249.11134136
• SMILES: c1c(ccc(c1)N1CCC(CC1)C(=O)N)[N+](=O)[O-]
• Canonical SMILES: NC(=O)C1CCN(CC1)c1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C12H15N3O3/c13-12(16)9-5-7-14(8-6-9)10-1-3-11(4-2-10)15(17)18/h1-4,9H,5-8H2,(H2,13,16)
• InChIKey: GRDRLSLGWHAFGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-nitrophenyl)piperidine-4-carboxamide
• IUPAC Traditional name: 1-(4-nitrophenyl)piperidine-4-carboxamide
• Synonyms: 1-(4-Nitrophenyl)piperidine-4-carboxamide

Database IDs

• MDL Number: MFCD01604458
• PubChem SID: 160985309
• PubChem CID: 26597609

CALCULATED PROPERTIES

• Acid pKa: 15.777445
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2874184
• LogD (pH = 7.4): 1.2874416
• Log P: 1.2874418
• Molar Refractivity: 68.0154 cm^3
• Polarizability: 24.903458 Å^3
• Polar Surface Area: 92.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 223-226°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false