2-[4-(2-methylpyrimidin-4-yl)piperidine-1-carbonyl]-1,4-dihydroquinolin-4-one

• ChemBase ID: 467540
• Molecular Formular: C20H20N4O2
• Molecular Mass: 348.3984
• Monoisotopic Mass: 348.1586259
• SMILES: c1([nH]c2c(c(=O)c1)cccc2)C(=O)N1CCC(c2nc(ncc2)C)CC1
• Canonical SMILES: Cc1nccc(n1)C1CCN(CC1)C(=O)c1cc(=O)c2c([nH]1)cccc2
• InChI: InChI=1S/C20H20N4O2/c1-13-21-9-6-16(22-13)14-7-10-24(11-8-14)20(26)18-12-19(25)15-4-2-3-5-17(15)23-18/h2-6,9,12,14H,7-8,10-11H2,1H3,(H,23,25)
• InChIKey: FVKCTXKKYLIFLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(2-methylpyrimidin-4-yl)piperidine-1-carbonyl]-1,4-dihydroquinolin-4-one
• IUPAC Traditional name: 2-[4-(2-methylpyrimidin-4-yl)piperidine-1-carbonyl]-1H-quinolin-4-one
• Synonyms: 2-{[4-(2-methylpyrimidin-4-yl)piperidin-1-yl]carbonyl}quinolin-4(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.290484
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.2961147
• LogD (pH = 7.4): 2.2464583
• Log P: 2.2971056
• Molar Refractivity: 101.616 cm^3
• Polarizability: 37.17095 Å^3
• Polar Surface Area: 75.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.88
• LOG S: -3.35
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 2