7-fluoro-4-[4-(6-hydroxypyrimidin-4-yl)piperidine-1-carbonyl]-1,2-dihydroquinolin-2-one

• ChemBase ID: 492587
• Molecular Formular: C19H17FN4O3
• Molecular Mass: 368.3616832
• Monoisotopic Mass: 368.12846864
• SMILES: c1(C(=O)N2CCC(c3cc(ncn3)O)CC2)c2c([nH]c(=O)c1)cc(cc2)F
• Canonical SMILES: Fc1ccc2c(c1)[nH]c(=O)cc2C(=O)N1CCC(CC1)c1ncnc(c1)O
• InChI: InChI=1S/C19H17FN4O3/c20-12-1-2-13-14(8-18(26)23-16(13)7-12)19(27)24-5-3-11(4-6-24)15-9-17(25)22-10-21-15/h1-2,7-11H,3-6H2,(H,23,26)(H,21,22,25)
• InChIKey: HIUNABOHXUWXND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-fluoro-4-[4-(6-hydroxypyrimidin-4-yl)piperidine-1-carbonyl]-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 7-fluoro-4-[4-(6-hydroxypyrimidin-4-yl)piperidine-1-carbonyl]-1H-quinolin-2-one
• Synonyms: 7-fluoro-4-{[4-(6-hydroxypyrimidin-4-yl)piperidin-1-yl]carbonyl}quinolin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.702241
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.6397917
• LogD (pH = 7.4): 1.6397738
• Log P: 1.6397952
• Molar Refractivity: 98.4568 cm^3
• Polarizability: 35.82902 Å^3
• Polar Surface Area: 95.42 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.01
• LOG S: -3.2
• Polar Surface Area: 99.18 Å^2
• Rotatable Bonds: 2