1-(8-fluoro-4-oxo-1,4-dihydroquinoline-2-carbonyl)-4-hydroxypiperidine-4-carboxylic acid

• ChemBase ID: 740543
• Molecular Formular: C16H15FN2O5
• Molecular Mass: 334.2991032
• Monoisotopic Mass: 334.09649981
• SMILES: c1([nH]c2c(c(=O)c1)cccc2F)C(=O)N1CCC(C(=O)O)(CC1)O
• Canonical SMILES: OC(=O)C1(O)CCN(CC1)C(=O)c1cc(=O)c2c([nH]1)c(F)ccc2
• InChI: InChI=1S/C16H15FN2O5/c17-10-3-1-2-9-12(20)8-11(18-13(9)10)14(21)19-6-4-16(24,5-7-19)15(22)23/h1-3,8,24H,4-7H2,(H,18,20)(H,22,23)
• InChIKey: LOCJMPFKBBDQQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(8-fluoro-4-oxo-1,4-dihydroquinoline-2-carbonyl)-4-hydroxypiperidine-4-carboxylic acid
• IUPAC Traditional name: 1-(8-fluoro-4-oxo-1H-quinoline-2-carbonyl)-4-hydroxypiperidine-4-carboxylic acid
• Synonyms: 1-[(8-fluoro-4-oxo-1,4-dihydroquinolin-2-yl)carbonyl]-4-hydroxypiperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.2132096
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.8866079
• LogD (pH = 7.4): -3.3865829
• Log P: 0.38485795
• Molar Refractivity: 84.0047 cm^3
• Polarizability: 30.448679 Å^3
• Polar Surface Area: 106.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.56
• LOG S: -2.12
• Polar Surface Area: 110.7 Å^2
• Rotatable Bonds: 2