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(4-{[6-(trifluoromethyl)pyridin-3-yl]methyl}-1,4-oxazepan-6-yl)methanol

ChemBase ID: 470114
Molecular Formular: C13H17F3N2O2
Molecular Mass: 290.2814896
Monoisotopic Mass: 290.12421245
SMILES and InChIs

SMILES:
C(c1ncc(CN2CC(COCC2)CO)cc1)(F)(F)F
Canonical SMILES:
OCC1COCCN(C1)Cc1ccc(nc1)C(F)(F)F
InChI:
InChI=1S/C13H17F3N2O2/c14-13(15,16)12-2-1-10(5-17-12)6-18-3-4-20-9-11(7-18)8-19/h1-2,5,11,19H,3-4,6-9H2
InChIKey:
CAEKSNYMHBLRST-UHFFFAOYSA-N

Cite this record

CBID:470114 http://www.chembase.cn/molecule-470114.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(4-{[6-(trifluoromethyl)pyridin-3-yl]methyl}-1,4-oxazepan-6-yl)methanol
IUPAC Traditional name
(4-{[6-(trifluoromethyl)pyridin-3-yl]methyl}-1,4-oxazepan-6-yl)methanol
Synonyms
(4-{[6-(trifluoromethyl)pyridin-3-yl]methyl}-1,4-oxazepan-6-yl)methanol

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 15.358562  H Acceptors
H Donor LogD (pH = 5.5) -0.8702427 
LogD (pH = 7.4) 0.7606124  Log P 1.1058524 
Molar Refractivity 67.9697 cm3 Polarizability 25.606892 Å3
Polar Surface Area 45.59 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 0.99  LOG S -1.16 
Polar Surface Area 45.59 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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