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2-methoxy-1-(3-{2-[2-(trifluoromethyl)phenyl]ethyl}piperidin-1-yl)ethan-1-one

ChemBase ID: 340214
Molecular Formular: C17H22F3NO2
Molecular Mass: 329.3572896
Monoisotopic Mass: 329.16026361
SMILES and InChIs

SMILES:
C(c1c(CCC2CN(C(=O)COC)CCC2)cccc1)(F)(F)F
Canonical SMILES:
COCC(=O)N1CCCC(C1)CCc1ccccc1C(F)(F)F
InChI:
InChI=1S/C17H22F3NO2/c1-23-12-16(22)21-10-4-5-13(11-21)8-9-14-6-2-3-7-15(14)17(18,19)20/h2-3,6-7,13H,4-5,8-12H2,1H3
InChIKey:
SRVNEJOMCPZPJZ-UHFFFAOYSA-N

Cite this record

CBID:340214 http://www.chembase.cn/molecule-340214.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-methoxy-1-(3-{2-[2-(trifluoromethyl)phenyl]ethyl}piperidin-1-yl)ethan-1-one
IUPAC Traditional name
2-methoxy-1-(3-{2-[2-(trifluoromethyl)phenyl]ethyl}piperidin-1-yl)ethanone
Synonyms
1-(methoxyacetyl)-3-{2-[2-(trifluoromethyl)phenyl]ethyl}piperidine

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 13840996 external link Add to cart
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 19.834637  H Acceptors
H Donor LogD (pH = 5.5) 3.359071 
LogD (pH = 7.4) 3.359071  Log P 3.359071 
Molar Refractivity 82.597 cm3 Polarizability 30.910748 Å3
Polar Surface Area 29.54 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 3.65  LOG S -3.24 
Polar Surface Area 29.54 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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