N-[1-(3-cyanopyridin-2-yl)piperidin-4-yl]furan-2-carboxamide

• ChemBase ID: 57267
• Molecular Formular: C16H16N4O2
• Molecular Mass: 296.32384
• Monoisotopic Mass: 296.12732577
• SMILES: c1(N2CCC(NC(=O)c3occc3)CC2)c(C#N)cccn1
• Canonical SMILES: N#Cc1cccnc1N1CCC(CC1)NC(=O)c1ccco1
• InChI: InChI=1S/C16H16N4O2/c17-11-12-3-1-7-18-15(12)20-8-5-13(6-9-20)19-16(21)14-4-2-10-22-14/h1-4,7,10,13H,5-6,8-9H2,(H,19,21)
• InChIKey: SJYORYAUWGODPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(3-cyanopyridin-2-yl)piperidin-4-yl]furan-2-carboxamide
• IUPAC Traditional name: N-[1-(3-cyanopyridin-2-yl)piperidin-4-yl]furan-2-carboxamide
• Synonyms: N-[1-(3-Cyanopyridin-2-yl)piperidin-4-yl]-2-furamide

Database IDs

• MDL Number: MFCD12198100
• PubChem SID: 162062030
• PubChem CID: 46779833

CALCULATED PROPERTIES

• Acid pKa: 14.139382
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2576883
• LogD (pH = 7.4): 1.2586046
• Log P: 1.2586164
• Molar Refractivity: 82.2518 cm^3
• Polarizability: 30.211245 Å^3
• Polar Surface Area: 82.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false