N-(furan-2-ylmethyl)piperidine-3-carboxamide hydrochloride

• ChemBase ID: 49705
• Molecular Formular: C11H17ClN2O2
• Molecular Mass: 244.71788
• Monoisotopic Mass: 244.09785547
• SMILES: C(=O)(C1CNCCC1)NCc1occc1.Cl
• Canonical SMILES: O=C(C1CCCNC1)NCc1ccco1.Cl
• InChI: InChI=1S/C11H16N2O2.ClH/c14-11(9-3-1-5-12-7-9)13-8-10-4-2-6-15-10;/h2,4,6,9,12H,1,3,5,7-8H2,(H,13,14);1H
• InChIKey: BVYKBZSZMNZVNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(furan-2-ylmethyl)piperidine-3-carboxamide hydrochloride
• IUPAC Traditional name: N-(furan-2-ylmethyl)piperidine-3-carboxamide hydrochloride
• Synonyms: N-(2-Furylmethyl)-3-piperidinecarboxamide hydrochloride

Database IDs

• MDL Number: MFCD13562625
• PubChem SID: 162054468
• PubChem CID: 56832141

CALCULATED PROPERTIES

• Acid pKa: 13.599259
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.9484432
• LogD (pH = 7.4): -1.9302742
• Log P: 0.23759285
• Molar Refractivity: 56.6437 cm^3
• Polarizability: 22.09628 Å^3
• Polar Surface Area: 54.27 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false