N-(piperidin-3-yl)-1-benzofuran-2-carboxamide hydrochloride

• ChemBase ID: 237236
• Molecular Formular: C14H17ClN2O2
• Molecular Mass: 280.74998
• Monoisotopic Mass: 280.09785547
• SMILES: c1(oc2c(c1)cccc2)C(=O)NC1CNCCC1.Cl
• Canonical SMILES: O=C(c1cc2c(o1)cccc2)NC1CCCNC1.Cl
• InChI: InChI=1S/C14H16N2O2.ClH/c17-14(16-11-5-3-7-15-9-11)13-8-10-4-1-2-6-12(10)18-13;/h1-2,4,6,8,11,15H,3,5,7,9H2,(H,16,17);1H
• InChIKey: JTAZCECGMLHECI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(piperidin-3-yl)-1-benzofuran-2-carboxamide hydrochloride
• IUPAC Traditional name: N-(piperidin-3-yl)-1-benzofuran-2-carboxamide hydrochloride
• Synonyms: N-(piperidin-3-yl)-1-benzofuran-2-carboxamide hydrochloride

Database IDs

• MDL Number: MFCD22369915
• PubChem SID: 164293146
• PubChem CID: 71755894

CALCULATED PROPERTIES

• Acid pKa: 14.579195
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.9478259
• LogD (pH = 7.4): -0.8675964
• Log P: 1.2278478
• Molar Refractivity: 68.6873 cm^3
• Polarizability: 27.55378 Å^3
• Polar Surface Area: 54.27 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 201 - 203°C
• Hydrophobicity(logP): 1.856

Product Information

• Purity: 95%