3-methyl-N-(piperidin-4-yl)furan-2-carboxamide hydrochloride

• ChemBase ID: 266640
• Molecular Formular: C11H17ClN2O2
• Molecular Mass: 244.71788
• Monoisotopic Mass: 244.09785547
• SMILES: C(=O)(c1c(cco1)C)NC1CCNCC1.Cl
• Canonical SMILES: O=C(c1occc1C)NC1CCNCC1.Cl
• InChI: InChI=1S/C11H16N2O2.ClH/c1-8-4-7-15-10(8)11(14)13-9-2-5-12-6-3-9;/h4,7,9,12H,2-3,5-6H2,1H3,(H,13,14);1H
• InChIKey: MKTVHKLMSUWEKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-N-(piperidin-4-yl)furan-2-carboxamide hydrochloride
• IUPAC Traditional name: 3-methyl-N-(piperidin-4-yl)furan-2-carboxamide hydrochloride
• Synonyms: 3-methyl-N-(piperidin-4-yl)furan-2-carboxamide hydrochloride

Database IDs

• MDL Number: MFCD15209712
• PubChem SID: 164322550
• PubChem CID: 47002765

CALCULATED PROPERTIES

• Acid pKa: 14.670686
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.955214
• LogD (pH = 7.4): -2.2708952
• Log P: 0.2649884
• Molar Refractivity: 57.6216 cm^3
• Polarizability: 21.818169 Å^3
• Polar Surface Area: 54.27 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 194 - 196°C
• Hydrophobicity(logP): -0.192

Product Information

• Purity: 95%