N-[1-(furan-2-ylmethyl)piperidin-4-yl]-2-(methylamino)pyridine-4-carboxamide

• ChemBase ID: 683070
• Molecular Formular: C17H22N4O2
• Molecular Mass: 314.38218
• Monoisotopic Mass: 314.17427596
• SMILES: C(=O)(NC1CCN(Cc2occc2)CC1)c1cc(ncc1)NC
• Canonical SMILES: CNc1nccc(c1)C(=O)NC1CCN(CC1)Cc1ccco1
• InChI: InChI=1S/C17H22N4O2/c1-18-16-11-13(4-7-19-16)17(22)20-14-5-8-21(9-6-14)12-15-3-2-10-23-15/h2-4,7,10-11,14H,5-6,8-9,12H2,1H3,(H,18,19)(H,20,22)
• InChIKey: RYIBEMJLMPMLEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(furan-2-ylmethyl)piperidin-4-yl]-2-(methylamino)pyridine-4-carboxamide
• IUPAC Traditional name: N-[1-(furan-2-ylmethyl)piperidin-4-yl]-2-(methylamino)pyridine-4-carboxamide
• Synonyms: N-[1-(2-furylmethyl)piperidin-4-yl]-2-(methylamino)isonicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.436023
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.7923542
• LogD (pH = 7.4): 0.053382177
• Log P: 0.7086513
• Molar Refractivity: 90.8381 cm^3
• Polarizability: 33.555717 Å^3
• Polar Surface Area: 70.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.0
• LOG S: -2.35
• Polar Surface Area: 70.4 Å^2
• Rotatable Bonds: 5