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

• ChemBase ID: 668015
• Molecular Formular: C20H20N4O2
• Molecular Mass: 348.3984
• Monoisotopic Mass: 348.1586259
• SMILES: c1(C(=O)N2CC(c3ncc[nH]3)CCC2)c(=O)[nH]c(cc1)c1ccccc1
• Canonical SMILES: O=C(c1ccc([nH]c1=O)c1ccccc1)N1CCCC(C1)c1ncc[nH]1
• InChI: InChI=1S/C20H20N4O2/c25-19-16(8-9-17(23-19)14-5-2-1-3-6-14)20(26)24-12-4-7-15(13-24)18-21-10-11-22-18/h1-3,5-6,8-11,15H,4,7,12-13H2,(H,21,22)(H,23,25)
• InChIKey: FNTOJKZQVLWKLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.108497
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.21659434
• LogD (pH = 7.4): 0.9291463
• Log P: 0.9726234
• Molar Refractivity: 100.456 cm^3
• Polarizability: 37.539974 Å^3
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.68
• LOG S: -2.32
• Polar Surface Area: 81.85 Å^2
• Rotatable Bonds: 3