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1-[5-(3,4-difluorophenoxymethyl)-1,2-oxazole-3-carbonyl]piperidin-4-ol

ChemBase ID: 341415
Molecular Formular: C16H16F2N2O4
Molecular Mass: 338.3060464
Monoisotopic Mass: 338.10781344
SMILES and InChIs

SMILES:
c1(noc(c1)COc1cc(c(cc1)F)F)C(=O)N1CCC(CC1)O
Canonical SMILES:
OC1CCN(CC1)C(=O)c1noc(c1)COc1ccc(c(c1)F)F
InChI:
InChI=1S/C16H16F2N2O4/c17-13-2-1-11(7-14(13)18)23-9-12-8-15(19-24-12)16(22)20-5-3-10(21)4-6-20/h1-2,7-8,10,21H,3-6,9H2
InChIKey:
HBXBYIPSDMCDJB-UHFFFAOYSA-N

Cite this record

CBID:341415 http://www.chembase.cn/molecule-341415.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[5-(3,4-difluorophenoxymethyl)-1,2-oxazole-3-carbonyl]piperidin-4-ol
IUPAC Traditional name
1-[5-(3,4-difluorophenoxymethyl)-1,2-oxazole-3-carbonyl]piperidin-4-ol
Synonyms
1-({5-[(3,4-difluorophenoxy)methyl]-3-isoxazolyl}carbonyl)-4-piperidinol

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 15.177553  H Acceptors
H Donor LogD (pH = 5.5) 1.1119004 
LogD (pH = 7.4) 1.1119004  Log P 1.1119004 
Molar Refractivity 81.1102 cm3 Polarizability 29.96406 Å3
Polar Surface Area 75.8 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 0.3  LOG S -3.88 
Polar Surface Area 75.8 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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