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4-(4-fluoro-2-methylphenoxy)-1-(oxolan-3-ylmethyl)piperidine-4-carboxylic acid

ChemBase ID: 420130
Molecular Formular: C18H24FNO4
Molecular Mass: 337.3858632
Monoisotopic Mass: 337.16893647
SMILES and InChIs

SMILES:
C1(Oc2c(cc(cc2)F)C)(C(=O)O)CCN(CC2COCC2)CC1
Canonical SMILES:
Fc1ccc(c(c1)C)OC1(CCN(CC1)CC1COCC1)C(=O)O
InChI:
InChI=1S/C18H24FNO4/c1-13-10-15(19)2-3-16(13)24-18(17(21)22)5-7-20(8-6-18)11-14-4-9-23-12-14/h2-3,10,14H,4-9,11-12H2,1H3,(H,21,22)
InChIKey:
GQIKDZJKXYLINI-UHFFFAOYSA-N

Cite this record

CBID:420130 http://www.chembase.cn/molecule-420130.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(4-fluoro-2-methylphenoxy)-1-(oxolan-3-ylmethyl)piperidine-4-carboxylic acid
IUPAC Traditional name
4-(4-fluoro-2-methylphenoxy)-1-(oxolan-3-ylmethyl)piperidine-4-carboxylic acid
Synonyms
4-(4-fluoro-2-methylphenoxy)-1-(tetrahydrofuran-3-ylmethyl)piperidine-4-carboxylic acid

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 3.367761  H Acceptors
H Donor LogD (pH = 5.5) -0.509859 
LogD (pH = 7.4) -0.5100527  Log P -0.5081282 
Molar Refractivity 87.948 cm3 Polarizability 34.017815 Å3
Polar Surface Area 59.0 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.56  LOG S -5.92 
Polar Surface Area 59.0 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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