5-methoxy-2-[4-(3-methylpyridin-2-yl)piperazine-1-carbonyl]-4H-pyran-4-one

• ChemBase ID: 738483
• Molecular Formular: C17H19N3O4
• Molecular Mass: 329.35046
• Monoisotopic Mass: 329.1375561
• SMILES: c1(cc(=O)c(co1)OC)C(=O)N1CCN(c2ncccc2C)CC1
• Canonical SMILES: COc1coc(cc1=O)C(=O)N1CCN(CC1)c1ncccc1C
• InChI: InChI=1S/C17H19N3O4/c1-12-4-3-5-18-16(12)19-6-8-20(9-7-19)17(22)14-10-13(21)15(23-2)11-24-14/h3-5,10-11H,6-9H2,1-2H3
• InChIKey: NMPFIADJAMFKGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methoxy-2-[4-(3-methylpyridin-2-yl)piperazine-1-carbonyl]-4H-pyran-4-one
• IUPAC Traditional name: 5-methoxy-2-[4-(3-methylpyridin-2-yl)piperazine-1-carbonyl]pyran-4-one
• Synonyms: 5-methoxy-2-{[4-(3-methyl-2-pyridinyl)-1-piperazinyl]carbonyl}-4H-pyran-4-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.19451612
• LogD (pH = 7.4): 1.2385979
• Log P: 1.3536649
• Molar Refractivity: 91.3214 cm^3
• Polarizability: 33.364395 Å^3
• Polar Surface Area: 71.97 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -0.48
• LOG S: -2.5
• Polar Surface Area: 75.88 Å^2
• Rotatable Bonds: 3