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[1-({5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)piperidin-3-yl]methanol

ChemBase ID: 370709
Molecular Formular: C18H21F3N2O2
Molecular Mass: 354.3667496
Monoisotopic Mass: 354.15551258
SMILES and InChIs

SMILES:
n1c(c(oc1c1cc(C(F)(F)F)ccc1)C)CN1CC(CO)CCC1
Canonical SMILES:
OCC1CCCN(C1)Cc1nc(oc1C)c1cccc(c1)C(F)(F)F
InChI:
InChI=1S/C18H21F3N2O2/c1-12-16(10-23-7-3-4-13(9-23)11-24)22-17(25-12)14-5-2-6-15(8-14)18(19,20)21/h2,5-6,8,13,24H,3-4,7,9-11H2,1H3
InChIKey:
YAXKQZBSAYCNKH-UHFFFAOYSA-N

Cite this record

CBID:370709 http://www.chembase.cn/molecule-370709.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[1-({5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)piperidin-3-yl]methanol
IUPAC Traditional name
[1-({5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)piperidin-3-yl]methanol
Synonyms
[1-({5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)piperidin-3-yl]methanol

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 15.431445  H Acceptors
H Donor LogD (pH = 5.5) 0.5089506 
LogD (pH = 7.4) 2.255539  Log P 2.860403 
Molar Refractivity 99.4564 cm3 Polarizability 33.690495 Å3
Polar Surface Area 49.5 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 3.2  LOG S -3.51 
Polar Surface Area 49.5 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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