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

• ChemBase ID: 699706
• Molecular Formular: C18H21N3O4
• Molecular Mass: 343.37704
• Monoisotopic Mass: 343.15320617
• SMILES: c1(cc(=O)c(co1)OC)C(=O)N1CCN(Cc2ncccc2C)CC1
• Canonical SMILES: COc1coc(cc1=O)C(=O)N1CCN(CC1)Cc1ncccc1C
• InChI: InChI=1S/C18H21N3O4/c1-13-4-3-5-19-14(13)11-20-6-8-21(9-7-20)18(23)16-10-15(22)17(24-2)12-25-16/h3-5,10,12H,6-9,11H2,1-2H3
• InChIKey: PTKGYUOPRRWORH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.49020925
• LogD (pH = 7.4): 0.67114717
• Log P: 0.67403215
• Molar Refractivity: 94.5998 cm^3
• Polarizability: 35.570396 Å^3
• Polar Surface Area: 71.97 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: -0.83
• LOG S: -1.0
• Polar Surface Area: 75.88 Å^2
• Rotatable Bonds: 4