N-(3-acetamidophenyl)piperidine-4-carboxamide

• ChemBase ID: 268003
• Molecular Formular: C14H19N3O2
• Molecular Mass: 261.31956
• Monoisotopic Mass: 261.14772686
• SMILES: C(=O)(Nc1cc(NC(=O)C)ccc1)C1CCNCC1
• Canonical SMILES: CC(=O)Nc1cccc(c1)NC(=O)C1CCNCC1
• InChI: InChI=1S/C14H19N3O2/c1-10(18)16-12-3-2-4-13(9-12)17-14(19)11-5-7-15-8-6-11/h2-4,9,11,15H,5-8H2,1H3,(H,16,18)(H,17,19)
• InChIKey: ZDECJHYGKHUEFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-acetamidophenyl)piperidine-4-carboxamide
• IUPAC Traditional name: N-(3-acetamidophenyl)piperidine-4-carboxamide
• Synonyms: N-(3-acetamidophenyl)piperidine-4-carboxamide

Database IDs

• MDL Number: MFCD09934223
• PubChem SID: 164323913
• PubChem CID: 24695630

CALCULATED PROPERTIES

• Acid pKa: 13.581991
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -2.673726
• LogD (pH = 7.4): -2.0892825
• Log P: 0.5522444
• Molar Refractivity: 76.2156 cm^3
• Polarizability: 28.253069 Å^3
• Polar Surface Area: 70.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 199 - 201°C
• Hydrophobicity(logP): -0.208

Product Information

• Purity: 95%