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164280816 molecular structure
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2-[(4-acetylpiperazin-1-yl)methyl]-3-hydroxy-6-(hydroxymethyl)-4H-pyran-4-one

ChemBase ID: 224906
Molecular Formular: C13H18N2O5
Molecular Mass: 282.29242
Monoisotopic Mass: 282.12157169
SMILES and InChIs

SMILES:
c1(c(c(=O)cc(o1)CO)O)CN1CCN(C(=O)C)CC1
Canonical SMILES:
OCc1oc(CN2CCN(CC2)C(=O)C)c(c(=O)c1)O
InChI:
InChI=1S/C13H18N2O5/c1-9(17)15-4-2-14(3-5-15)7-12-13(19)11(18)6-10(8-16)20-12/h6,16,19H,2-5,7-8H2,1H3
InChIKey:
PFIPXTNNHPTPKT-UHFFFAOYSA-N

Cite this record

CBID:224906 http://www.chembase.cn/molecule-224906.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[(4-acetylpiperazin-1-yl)methyl]-3-hydroxy-6-(hydroxymethyl)-4H-pyran-4-one
IUPAC Traditional name
2-[(4-acetylpiperazin-1-yl)methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one
PubChem SID
164280816
PubChem CID
45103144

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 45103144 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.170731  H Acceptors
H Donor LogD (pH = 5.5) -1.6291956 
LogD (pH = 7.4) -1.5708333  Log P -1.5625589 
Molar Refractivity 74.6766 cm3 Polarizability 27.57184 Å3
Polar Surface Area 90.31 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Classification
Derivatives & analogs of Natural Compounds expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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