5-acetyl-3-[3-(1H-imidazol-2-yl)piperidine-1-carbonyl]-6-methyl-1,2-dihydropyridin-2-one

• ChemBase ID: 408829
• Molecular Formular: C17H20N4O3
• Molecular Mass: 328.3657
• Monoisotopic Mass: 328.15354052
• SMILES: c1(c(=O)[nH]c(c(c1)C(=O)C)C)C(=O)N1CC(c2ncc[nH]2)CCC1
• Canonical SMILES: O=C(c1cc(C(=O)C)c([nH]c1=O)C)N1CCCC(C1)c1ncc[nH]1
• InChI: InChI=1S/C17H20N4O3/c1-10-13(11(2)22)8-14(16(23)20-10)17(24)21-7-3-4-12(9-21)15-18-5-6-19-15/h5-6,8,12H,3-4,7,9H2,1-2H3,(H,18,19)(H,20,23)
• InChIKey: ZZUJHZZNLPPFMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-acetyl-3-[3-(1H-imidazol-2-yl)piperidine-1-carbonyl]-6-methyl-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 5-acetyl-3-[3-(1H-imidazol-2-yl)piperidine-1-carbonyl]-6-methyl-1H-pyridin-2-one
• Synonyms: 5-acetyl-3-{[3-(1H-imidazol-2-yl)-1-piperidinyl]carbonyl}-6-methyl-2(1H)-pyridinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.188115
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.1145566
• LogD (pH = 7.4): -0.40188026
• Log P: -0.35852906
• Molar Refractivity: 90.1423 cm^3
• Polarizability: 33.515022 Å^3
• Polar Surface Area: 95.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -1.39
• LOG S: -1.72
• Polar Surface Area: 98.92 Å^2
• Rotatable Bonds: 3