5-[3-(1H-imidazol-2-yl)piperidine-1-carbonyl]-1-methyl-1,2-dihydropyridin-2-one

• ChemBase ID: 559205
• Molecular Formular: C15H18N4O2
• Molecular Mass: 286.32902
• Monoisotopic Mass: 286.14297584
• SMILES: c1(C(=O)N2CC(c3ncc[nH]3)CCC2)cn(c(=O)cc1)C
• Canonical SMILES: O=C(c1ccc(=O)n(c1)C)N1CCCC(C1)c1ncc[nH]1
• InChI: InChI=1S/C15H18N4O2/c1-18-9-12(4-5-13(18)20)15(21)19-8-2-3-11(10-19)14-16-6-7-17-14/h4-7,9,11H,2-3,8,10H2,1H3,(H,16,17)
• InChIKey: DNGHFQNRCCZKBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.868147
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.009815
• LogD (pH = 7.4): -0.29652053
• Log P: -0.2537943
• Molar Refractivity: 79.5945 cm^3
• Polarizability: 29.738663 Å^3
• Polar Surface Area: 69.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: -1.17
• LOG S: -1.6
• Polar Surface Area: 70.99 Å^2
• Rotatable Bonds: 2