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1-{2-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}-2-(thiophen-3-yl)ethan-1-one

ChemBase ID: 322081
Molecular Formular: C16H21N3OS
Molecular Mass: 303.42244
Monoisotopic Mass: 303.14053331
SMILES and InChIs

SMILES:
C(=O)(N1C(CCn2nccc2)CCCC1)Cc1cscc1
Canonical SMILES:
O=C(N1CCCCC1CCn1cccn1)Cc1ccsc1
InChI:
InChI=1S/C16H21N3OS/c20-16(12-14-6-11-21-13-14)19-9-2-1-4-15(19)5-10-18-8-3-7-17-18/h3,6-8,11,13,15H,1-2,4-5,9-10,12H2
InChIKey:
MTBULKQCGBWXPW-UHFFFAOYSA-N

Cite this record

CBID:322081 http://www.chembase.cn/molecule-322081.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-{2-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}-2-(thiophen-3-yl)ethan-1-one
IUPAC Traditional name
1-{2-[2-(pyrazol-1-yl)ethyl]piperidin-1-yl}-2-(thiophen-3-yl)ethanone
Synonyms
2-[2-(1H-pyrazol-1-yl)ethyl]-1-(3-thienylacetyl)piperidine

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)
Molar Refractivity 95.757 cm3 Polarizability 32.437355 Å3
Polar Surface Area 38.13 Å2 Rotatable Bonds
Lipinski's Rule of Five true  H Acceptors
H Donor LogD (pH = 5.5) 2.2313833 
LogD (pH = 7.4) 2.2315178  Log P 2.2315195 
Polar Surface Area 38.13 Å2 Rotatable Bonds
H Acceptors H Donor
Log P 2.32  LOG S -3.39 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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