5-[3-(pyridine-2-carbonyl)piperidine-1-carbonyl]-1,2-dihydropyridin-2-one

• ChemBase ID: 853489
• Molecular Formular: C17H17N3O3
• Molecular Mass: 311.33518
• Monoisotopic Mass: 311.12699142
• SMILES: c1(C(=O)N2CC(C(=O)c3ncccc3)CCC2)c[nH]c(=O)cc1
• Canonical SMILES: O=C(c1ccc(=O)[nH]c1)N1CCCC(C1)C(=O)c1ccccn1
• InChI: InChI=1S/C17H17N3O3/c21-15-7-6-12(10-19-15)17(23)20-9-3-4-13(11-20)16(22)14-5-1-2-8-18-14/h1-2,5-8,10,13H,3-4,9,11H2,(H,19,21)
• InChIKey: ZFIOCOAWXWRQAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[3-(pyridine-2-carbonyl)piperidine-1-carbonyl]-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 5-[3-(pyridine-2-carbonyl)piperidine-1-carbonyl]-1H-pyridin-2-one
• Synonyms: 5-{[3-(pyridin-2-ylcarbonyl)piperidin-1-yl]carbonyl}pyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.587147
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.24315727
• LogD (pH = 7.4): 0.24350281
• Log P: 0.24376035
• Molar Refractivity: 85.1762 cm^3
• Polarizability: 32.08718 Å^3
• Polar Surface Area: 79.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.34
• LOG S: -2.49
• Polar Surface Area: 83.13 Å^2
• Rotatable Bonds: 3