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2-[4-(1,2-oxazol-3-ylmethyl)-1-(thiophen-2-ylmethyl)piperazin-2-yl]ethan-1-ol

ChemBase ID: 410026
Molecular Formular: C15H21N3O2S
Molecular Mass: 307.41114
Monoisotopic Mass: 307.13544793
SMILES and InChIs

SMILES:
N1(C(CN(Cc2nocc2)CC1)CCO)Cc1sccc1
Canonical SMILES:
OCCC1CN(CCN1Cc1cccs1)Cc1ccon1
InChI:
InChI=1S/C15H21N3O2S/c19-7-3-14-11-17(10-13-4-8-20-16-13)5-6-18(14)12-15-2-1-9-21-15/h1-2,4,8-9,14,19H,3,5-7,10-12H2
InChIKey:
UQCLFLUHCHSRSE-UHFFFAOYSA-N

Cite this record

CBID:410026 http://www.chembase.cn/molecule-410026.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[4-(1,2-oxazol-3-ylmethyl)-1-(thiophen-2-ylmethyl)piperazin-2-yl]ethan-1-ol
IUPAC Traditional name
2-[4-(1,2-oxazol-3-ylmethyl)-1-(thiophen-2-ylmethyl)piperazin-2-yl]ethanol
Synonyms
2-[4-(3-isoxazolylmethyl)-1-(2-thienylmethyl)-2-piperazinyl]ethanol

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 15.921742  H Acceptors
H Donor LogD (pH = 5.5) -1.0433121 
LogD (pH = 7.4) 0.6966449  Log P 1.2747587 
Molar Refractivity 83.901 cm3 Polarizability 32.245888 Å3
Polar Surface Area 52.74 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 1.4  LOG S -0.44 
Polar Surface Area 52.74 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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