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

• ChemBase ID: 49704
• Molecular Formular: C11H17ClN2O2
• Molecular Mass: 244.71788
• Monoisotopic Mass: 244.09785547
• SMILES: C(=O)(NCc1occc1)C1NCCCC1.Cl
• Canonical SMILES: O=C(C1CCCCN1)NCc1ccco1.Cl
• InChI: InChI=1S/C11H16N2O2.ClH/c14-11(10-5-1-2-6-12-10)13-8-9-4-3-7-15-9;/h3-4,7,10,12H,1-2,5-6,8H2,(H,13,14);1H
• InChIKey: RHXCKKNMMAEGBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13562624
• PubChem SID: 162054467
• PubChem CID: 56832140

CALCULATED PROPERTIES

• Acid pKa: 13.1135435
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.4539526
• LogD (pH = 7.4): -0.93361574
• Log P: 0.54888046
• Molar Refractivity: 56.3877 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