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1-(6-fluoro-2-oxo-1,2-dihydroquinoline-4-carbonyl)-4-hydroxypiperidine-4-carboxylic acid
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ChemBase ID:
321486
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Molecular Formular:
C16H15FN2O5
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Molecular Mass:
334.2991032
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Monoisotopic Mass:
334.09649981
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SMILES and InChIs
SMILES:
c1(C(=O)N2CCC(C(=O)O)(CC2)O)c2c([nH]c(=O)c1)ccc(c2)F
Canonical SMILES:
Fc1ccc2c(c1)c(cc(=O)[nH]2)C(=O)N1CCC(CC1)(O)C(=O)O
InChI:
InChI=1S/C16H15FN2O5/c17-9-1-2-12-10(7-9)11(8-13(20)18-12)14(21)19-5-3-16(24,4-6-19)15(22)23/h1-2,7-8,24H,3-6H2,(H,18,20)(H,22,23)
InChIKey:
MXHMWEZOXXXOEF-UHFFFAOYSA-N
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Cite this record
CBID:321486 http://www.chembase.cn/molecule-321486.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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1-(6-fluoro-2-oxo-1,2-dihydroquinoline-4-carbonyl)-4-hydroxypiperidine-4-carboxylic acid
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IUPAC Traditional name
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1-(6-fluoro-2-oxo-1H-quinoline-4-carbonyl)-4-hydroxypiperidine-4-carboxylic acid
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Synonyms
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1-[(6-fluoro-2-oxo-1,2-dihydroquinolin-4-yl)carbonyl]-4-hydroxypiperidine-4-carboxylic acid
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
Acid pKa
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3.1484299
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H Acceptors
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5
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H Donor
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3
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LogD (pH = 5.5)
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-2.4301958
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LogD (pH = 7.4)
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-3.5585754
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Log P
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-0.10446895
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Molar Refractivity
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82.9591 cm3
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Polarizability
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30.515818 Å3
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Polar Surface Area
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106.94 Å2
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Rotatable Bonds
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2
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Lipinski's Rule of Five
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true
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H Acceptors
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5
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H Donor
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3
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Log P
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-0.33
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LOG S
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-2.67
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Polar Surface Area
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110.7 Å2
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Rotatable Bonds
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2
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent