1-methyl-6-oxo-N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]-1,6-dihydropyridine-3-carboxamide

• ChemBase ID: 316323
• Molecular Formular: C18H22N4O2
• Molecular Mass: 326.39288
• Monoisotopic Mass: 326.17427596
• SMILES: c1(cn(c(=O)cc1)C)C(=O)NC1CCN(Cc2ncccc2)CC1
• Canonical SMILES: O=C(c1ccc(=O)n(c1)C)NC1CCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C18H22N4O2/c1-21-12-14(5-6-17(21)23)18(24)20-15-7-10-22(11-8-15)13-16-4-2-3-9-19-16/h2-6,9,12,15H,7-8,10-11,13H2,1H3,(H,20,24)
• InChIKey: ZAFCRPSJONGJCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-6-oxo-N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]-1,6-dihydropyridine-3-carboxamide
• IUPAC Traditional name: 1-methyl-6-oxo-N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]pyridine-3-carboxamide
• Synonyms: 1-methyl-6-oxo-N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]-1,6-dihydropyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.243463
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.0161047
• LogD (pH = 7.4): -0.5140245
• Log P: -0.292596
• Molar Refractivity: 93.0447 cm^3
• Polarizability: 35.37212 Å^3
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.88
• LOG S: -0.84
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 4