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1-(4-{[4-(oxan-4-yl)piperazin-1-yl]methyl}thiophen-2-yl)ethan-1-one

ChemBase ID: 510220
Molecular Formular: C16H24N2O2S
Molecular Mass: 308.43896
Monoisotopic Mass: 308.15584902
SMILES and InChIs

SMILES:
c1(scc(c1)CN1CCN(C2CCOCC2)CC1)C(=O)C
Canonical SMILES:
CC(=O)c1scc(c1)CN1CCN(CC1)C1CCOCC1
InChI:
InChI=1S/C16H24N2O2S/c1-13(19)16-10-14(12-21-16)11-17-4-6-18(7-5-17)15-2-8-20-9-3-15/h10,12,15H,2-9,11H2,1H3
InChIKey:
LEVQIHJNZFREAE-UHFFFAOYSA-N

Cite this record

CBID:510220 http://www.chembase.cn/molecule-510220.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(4-{[4-(oxan-4-yl)piperazin-1-yl]methyl}thiophen-2-yl)ethan-1-one
IUPAC Traditional name
1-(4-{[4-(oxan-4-yl)piperazin-1-yl]methyl}thiophen-2-yl)ethanone
Synonyms
1-(4-{[4-(tetrahydro-2H-pyran-4-yl)piperazin-1-yl]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 14.913759  H Acceptors
H Donor LogD (pH = 5.5) -1.262577 
LogD (pH = 7.4) 0.50029105  Log P 1.1934772 
Molar Refractivity 86.419 cm3 Polarizability 33.434402 Å3
Polar Surface Area 32.78 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 1.81  LOG S -1.99 
Polar Surface Area 32.78 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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