N-(1-benzylpiperidin-4-yl)furan-2-carboxamide

• ChemBase ID: 257057
• Molecular Formular: C17H20N2O2
• Molecular Mass: 284.3529
• Monoisotopic Mass: 284.15247789
• SMILES: C(=O)(c1occc1)NC1CCN(Cc2ccccc2)CC1
• Canonical SMILES: O=C(c1ccco1)NC1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C17H20N2O2/c20-17(16-7-4-12-21-16)18-15-8-10-19(11-9-15)13-14-5-2-1-3-6-14/h1-7,12,15H,8-11,13H2,(H,18,20)
• InChIKey: TZTMHVURFIFRJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-benzylpiperidin-4-yl)furan-2-carboxamide
• IUPAC Traditional name: N-(1-benzylpiperidin-4-yl)furan-2-carboxamide
• Synonyms: N-(1-benzylpiperidin-4-yl)-2-furamide

Database IDs

• MDL Number: MFCD00832302
• PubChem SID: 164312967
• PubChem CID: 2729534

CALCULATED PROPERTIES

• Acid pKa: 14.13939
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.0314234
• LogD (pH = 7.4): 0.7165417
• Log P: 1.8590881
• Molar Refractivity: 82.4877 cm^3
• Polarizability: 31.469122 Å^3
• Polar Surface Area: 45.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 158 - 160°C
• Hydrophobicity(logP): 1.883

Product Information

• Purity: 95%