1-(oxan-4-yl)piperidine-4-carboxamide hydrochloride

• ChemBase ID: 55282
• Molecular Formular: C11H21ClN2O2
• Molecular Mass: 248.74964
• Monoisotopic Mass: 248.1291556
• SMILES: N1(CCC(C(=O)N)CC1)C1CCOCC1.Cl
• Canonical SMILES: NC(=O)C1CCN(CC1)C1CCOCC1.Cl
• InChI: InChI=1S/C11H20N2O2.ClH/c12-11(14)9-1-5-13(6-2-9)10-3-7-15-8-4-10;/h9-10H,1-8H2,(H2,12,14);1H
• InChIKey: GRJSLUYZELMTTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(oxan-4-yl)piperidine-4-carboxamide hydrochloride
• IUPAC Traditional name: 1-(oxan-4-yl)piperidine-4-carboxamide hydrochloride
• Synonyms: 1-(Tetrahydro-2H-pyran-4-yl)piperidine-4-carboxamide hydrochloride

Database IDs

• MDL Number: MFCD13248778
• PubChem SID: 162060045
• PubChem CID: 56773538

CALCULATED PROPERTIES

• Acid pKa: 16.53106
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -4.023953
• LogD (pH = 7.4): -2.979793
• Log P: -0.5824764
• Molar Refractivity: 58.6677 cm^3
• Polarizability: 22.96912 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false