1-(4-aminophenyl)piperidine-4-carboxamide

• ChemBase ID: 118470
• Molecular Formular: C12H17N3O
• Molecular Mass: 219.28288
• Monoisotopic Mass: 219.13716218
• SMILES: N1(c2ccc(N)cc2)CCC(C(=O)N)CC1
• Canonical SMILES: NC(=O)C1CCN(CC1)c1ccc(cc1)N
• InChI: InChI=1S/C12H17N3O/c13-10-1-3-11(4-2-10)15-7-5-9(6-8-15)12(14)16/h1-4,9H,5-8,13H2,(H2,14,16)
• InChIKey: SXFSOZCNRLOVFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 223786-50-3
• MDL Number: MFCD09737672
• PubChem SID: 162098595
• PubChem CID: 16790884

CALCULATED PROPERTIES

• Acid pKa: 16.530006
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.1706532
• LogD (pH = 7.4): 0.30557865
• Log P: 0.51853174
• Molar Refractivity: 65.3911 cm^3
• Polarizability: 24.13522 Å^3
• Polar Surface Area: 72.35 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 205 - 207°C
• Partition Coefficient: 0.397
• Hydrophobicity(logP): -0.684

Product Information

• Purity: 95%; 95+%