4-methylpiperidine-4-carboxamide hydrochloride

• ChemBase ID: 62404
• Molecular Formular: C7H15ClN2O
• Molecular Mass: 178.6598
• Monoisotopic Mass: 178.08729079
• SMILES: C(=O)(C1(CCNCC1)C)N.Cl
• Canonical SMILES: NC(=O)C1(C)CCNCC1.Cl
• InChI: InChI=1S/C7H14N2O.ClH/c1-7(6(8)10)2-4-9-5-3-7;/h9H,2-5H2,1H3,(H2,8,10);1H
• InChIKey: HYAIBMPHCZJEDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methylpiperidine-4-carboxamide hydrochloride
• IUPAC Traditional name: 4-methylpiperidine-4-carboxamide hydrochloride
• Synonyms: 4-Methyl-piperidine-4-carboxylic acid amide hydrochloride

Database IDs

• MDL Number: MFCD21605970
• PubChem SID: 162028143
• PubChem CID: 67506369

CALCULATED PROPERTIES

• Acid pKa: 16.681622
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.5956147
• LogD (pH = 7.4): -2.9910302
• Log P: -0.37069613
• Molar Refractivity: 39.3985 cm^3
• Polarizability: 15.631624 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