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1-(4-{[2-(3-fluorophenyl)piperidin-1-yl]methyl}thiophen-2-yl)ethan-1-one

ChemBase ID: 450078
Molecular Formular: C18H20FNOS
Molecular Mass: 317.4209032
Monoisotopic Mass: 317.12496349
SMILES and InChIs

SMILES:
N1(C(c2cc(F)ccc2)CCCC1)Cc1cc(sc1)C(=O)C
Canonical SMILES:
Fc1cccc(c1)C1CCCCN1Cc1csc(c1)C(=O)C
InChI:
InChI=1S/C18H20FNOS/c1-13(21)18-9-14(12-22-18)11-20-8-3-2-7-17(20)15-5-4-6-16(19)10-15/h4-6,9-10,12,17H,2-3,7-8,11H2,1H3
InChIKey:
RAXCSQXBWNIAOE-UHFFFAOYSA-N

Cite this record

CBID:450078 http://www.chembase.cn/molecule-450078.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(4-{[2-(3-fluorophenyl)piperidin-1-yl]methyl}thiophen-2-yl)ethan-1-one
IUPAC Traditional name
1-(4-{[2-(3-fluorophenyl)piperidin-1-yl]methyl}thiophen-2-yl)ethanone
Synonyms
1-(4-{[2-(3-fluorophenyl)-1-piperidinyl]methyl}-2-thienyl)ethanone

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 14.913742  H Acceptors
H Donor LogD (pH = 5.5) 2.7789097 
LogD (pH = 7.4) 4.0505385  Log P 4.16248 
Molar Refractivity 88.5346 cm3 Polarizability 33.818214 Å3
Polar Surface Area 20.31 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 3.27  LOG S -3.3 
Polar Surface Area 20.31 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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