7-fluoro-4-[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidine-1-carbonyl]-1,2-dihydroquinolin-2-one

• ChemBase ID: 428916
• Molecular Formular: C19H23FN2O4
• Molecular Mass: 362.3953232
• Monoisotopic Mass: 362.16418545
• SMILES: c1(C(=O)N2C[C@H]([C@@](CC2)(CCOC)O)C)c2c([nH]c(=O)c1)cc(cc2)F
• Canonical SMILES: COCC[C@]1(O)CCN(C[C@H]1C)C(=O)c1cc(=O)[nH]c2c1ccc(c2)F
• InChI: InChI=1S/C19H23FN2O4/c1-12-11-22(7-5-19(12,25)6-8-26-2)18(24)15-10-17(23)21-16-9-13(20)3-4-14(15)16/h3-4,9-10,12,25H,5-8,11H2,1-2H3,(H,21,23)/t12-,19-/m1/s1
• InChIKey: GLOWNKBFCRWQJA-CWTRNNRKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-fluoro-4-[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidine-1-carbonyl]-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 7-fluoro-4-[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidine-1-carbonyl]-1H-quinolin-2-one
• Synonyms: 7-fluoro-4-{[(3R*,4R*)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]carbonyl}quinolin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.972415
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.60547614
• LogD (pH = 7.4): 0.60547596
• Log P: 0.6054771
• Molar Refractivity: 97.0496 cm^3
• Polarizability: 36.08421 Å^3
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.86
• LOG S: -2.58
• Polar Surface Area: 82.63 Å^2
• Rotatable Bonds: 4