1-(2-amino-5-chlorobenzoyl)piperidine-3-carboxamide

• ChemBase ID: 257671
• Molecular Formular: C13H16ClN3O2
• Molecular Mass: 281.73804
• Monoisotopic Mass: 281.09310445
• SMILES: C(=O)(c1c(ccc(c1)Cl)N)N1CC(C(=O)N)CCC1
• Canonical SMILES: NC(=O)C1CCCN(C1)C(=O)c1cc(Cl)ccc1N
• InChI: InChI=1S/C13H16ClN3O2/c14-9-3-4-11(15)10(6-9)13(19)17-5-1-2-8(7-17)12(16)18/h3-4,6,8H,1-2,5,7,15H2,(H2,16,18)
• InChIKey: XGTIHPGAUDNIPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-amino-5-chlorobenzoyl)piperidine-3-carboxamide
• IUPAC Traditional name: 1-(2-amino-5-chlorobenzoyl)piperidine-3-carboxamide
• Synonyms: 1-(2-amino-5-chlorobenzoyl)piperidine-3-carboxamide

Database IDs

• MDL Number: MFCD09733338
• PubChem SID: 164313581
• PubChem CID: 16786579

CALCULATED PROPERTIES

• Acid pKa: 15.25432
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.1182605
• LogD (pH = 7.4): 1.1184303
• Log P: 1.1184324
• Molar Refractivity: 74.4851 cm^3
• Polarizability: 27.74984 Å^3
• Polar Surface Area: 89.42 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 229 - 231°C
• Hydrophobicity(logP): 0.492

Product Information

• Purity: 95%