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4-hydroxy-1-(3-methylfuran-2-carbonyl)piperidine-4-carboxylic acid

ChemBase ID: 410226
Molecular Formular: C12H15NO5
Molecular Mass: 253.2512
Monoisotopic Mass: 253.09502259
SMILES and InChIs

SMILES:
C(=O)(c1c(cco1)C)N1CCC(C(=O)O)(CC1)O
Canonical SMILES:
OC(=O)C1(O)CCN(CC1)C(=O)c1occc1C
InChI:
InChI=1S/C12H15NO5/c1-8-2-7-18-9(8)10(14)13-5-3-12(17,4-6-13)11(15)16/h2,7,17H,3-6H2,1H3,(H,15,16)
InChIKey:
DNXRMBNWFMFTHK-UHFFFAOYSA-N

Cite this record

CBID:410226 http://www.chembase.cn/molecule-410226.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-hydroxy-1-(3-methylfuran-2-carbonyl)piperidine-4-carboxylic acid
IUPAC Traditional name
4-hydroxy-1-(3-methylfuran-2-carbonyl)piperidine-4-carboxylic acid
Synonyms
4-hydroxy-1-(3-methyl-2-furoyl)piperidine-4-carboxylic acid

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 3.7792802  H Acceptors
H Donor LogD (pH = 5.5) -1.8531139 
LogD (pH = 7.4) -3.4026794  Log P -0.13090368 
Molar Refractivity 62.2106 cm3 Polarizability 23.422192 Å3
Polar Surface Area 90.98 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P -0.35  LOG S -0.75 
Polar Surface Area 90.98 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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