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1-(6-fluoro-2-oxo-1,2-dihydroquinoline-4-carbonyl)-4-hydroxypiperidine-4-carboxylic acid

ChemBase ID: 321486
Molecular Formular: C16H15FN2O5
Molecular Mass: 334.2991032
Monoisotopic Mass: 334.09649981
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

Cite this record

CBID:321486 http://www.chembase.cn/molecule-321486.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(6-fluoro-2-oxo-1,2-dihydroquinoline-4-carbonyl)-4-hydroxypiperidine-4-carboxylic acid
IUPAC Traditional name
1-(6-fluoro-2-oxo-1H-quinoline-4-carbonyl)-4-hydroxypiperidine-4-carboxylic acid
Synonyms
1-[(6-fluoro-2-oxo-1,2-dihydroquinolin-4-yl)carbonyl]-4-hydroxypiperidine-4-carboxylic acid

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 11158680 external link Add to cart
Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 3.1484299  H Acceptors
H Donor LogD (pH = 5.5) -2.4301958 
LogD (pH = 7.4) -3.5585754  Log P -0.10446895 
Molar Refractivity 82.9591 cm3 Polarizability 30.515818 Å3
Polar Surface Area 106.94 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P -0.33  LOG S -2.67 
Polar Surface Area 110.7 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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