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2-[3-(2-hydroxyethyl)-4-(thiophen-2-ylmethyl)piperazin-1-yl]acetamide

ChemBase ID: 340038
Molecular Formular: C13H21N3O2S
Molecular Mass: 283.38974
Monoisotopic Mass: 283.13544793
SMILES and InChIs

SMILES:
N1(C(CN(CC(=O)N)CC1)CCO)Cc1sccc1
Canonical SMILES:
OCCC1CN(CCN1Cc1cccs1)CC(=O)N
InChI:
InChI=1S/C13H21N3O2S/c14-13(18)10-15-4-5-16(11(8-15)3-6-17)9-12-2-1-7-19-12/h1-2,7,11,17H,3-6,8-10H2,(H2,14,18)
InChIKey:
OTKBWHYVJIJABH-UHFFFAOYSA-N

Cite this record

CBID:340038 http://www.chembase.cn/molecule-340038.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[3-(2-hydroxyethyl)-4-(thiophen-2-ylmethyl)piperazin-1-yl]acetamide
IUPAC Traditional name
2-[3-(2-hydroxyethyl)-4-(thiophen-2-ylmethyl)piperazin-1-yl]acetamide
Synonyms
2-[3-(2-hydroxyethyl)-4-(2-thienylmethyl)-1-piperazinyl]acetamide

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 15.63748  H Acceptors
H Donor LogD (pH = 5.5) -2.4223874 
LogD (pH = 7.4) -0.7122694  Log P -0.22469097 
Molar Refractivity 76.2754 cm3 Polarizability 29.72503 Å3
Polar Surface Area 69.8 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P -0.89  LOG S -1.82 
Polar Surface Area 69.8 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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