6-oxo-N-[1-(pyridin-4-yl)propyl]-1,6-dihydropyridine-3-carboxamide

• ChemBase ID: 454413
• Molecular Formular: C14H15N3O2
• Molecular Mass: 257.2878
• Monoisotopic Mass: 257.11642674
• SMILES: c1(C(=O)NC(c2ccncc2)CC)c[nH]c(=O)cc1
• Canonical SMILES: CCC(c1ccncc1)NC(=O)c1ccc(=O)[nH]c1
• InChI: InChI=1S/C14H15N3O2/c1-2-12(10-5-7-15-8-6-10)17-14(19)11-3-4-13(18)16-9-11/h3-9,12H,2H2,1H3,(H,16,18)(H,17,19)
• InChIKey: HLRKCBWQFXXOHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-oxo-N-[1-(pyridin-4-yl)propyl]-1,6-dihydropyridine-3-carboxamide
• IUPAC Traditional name: 6-oxo-N-[1-(pyridin-4-yl)propyl]-1H-pyridine-3-carboxamide
• Synonyms: 6-oxo-N-(1-pyridin-4-ylpropyl)-1,6-dihydropyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.587938
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.20634256
• LogD (pH = 7.4): 0.31270236
• Log P: 0.31454733
• Molar Refractivity: 72.1619 cm^3
• Polarizability: 27.2102 Å^3
• Polar Surface Area: 71.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: -0.46
• LOG S: -0.69
• Polar Surface Area: 74.85 Å^2
• Rotatable Bonds: 4