piperidine-3-carboxamide hydrochloride

• ChemBase ID: 49267
• Molecular Formular: C6H13ClN2O
• Molecular Mass: 164.63322
• Monoisotopic Mass: 164.07164073
• SMILES: C(=O)(C1CNCCC1)N.Cl
• Canonical SMILES: NC(=O)C1CCCNC1.Cl
• InChI: InChI=1S/C6H12N2O.ClH/c7-6(9)5-2-1-3-8-4-5;/h5,8H,1-4H2,(H2,7,9);1H
• InChIKey: XGTXRLSQNMCHPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: piperidine-3-carboxamide hydrochloride
• IUPAC Traditional name: nipecotamide hydrochloride
• Synonyms: 3-Piperidinecarboxamide hydrochloride

Database IDs

• CAS Number: 828300-58-9
• MDL Number: MFCD09037931
• PubChem SID: 162054030
• PubChem CID: 53409763

CALCULATED PROPERTIES

• Acid pKa: 16.64056
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.9568844
• LogD (pH = 7.4): -2.9390097
• Log P: -0.770803
• Molar Refractivity: 34.7435 cm^3
• Polarizability: 13.794192 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false