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164519-21-5 molecular structure
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benzyl 4-(2-oxo-1,3-diazinan-1-yl)piperidine-1-carboxylate

ChemBase ID: 54854
Molecular Formular: C17H23N3O3
Molecular Mass: 317.38282
Monoisotopic Mass: 317.17394161
SMILES and InChIs

SMILES:
C1(=O)N(C2CCN(C(=O)OCc3ccccc3)CC2)CCCN1
Canonical SMILES:
O=C(N1CCC(CC1)N1CCCNC1=O)OCc1ccccc1
InChI:
InChI=1S/C17H23N3O3/c21-16-18-9-4-10-20(16)15-7-11-19(12-8-15)17(22)23-13-14-5-2-1-3-6-14/h1-3,5-6,15H,4,7-13H2,(H,18,21)
InChIKey:
VFFLTVRGXRGMBA-UHFFFAOYSA-N

Cite this record

CBID:54854 http://www.chembase.cn/molecule-54854.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
benzyl 4-(2-oxo-1,3-diazinan-1-yl)piperidine-1-carboxylate
IUPAC Traditional name
benzyl 4-(2-oxo-1,3-diazinan-1-yl)piperidine-1-carboxylate
Synonyms
Benzyl 4-(2-oxo-1,3-diazinan-1-yl)piperidine-1-carboxylate
CAS Number
164519-21-5
MDL Number
MFCD18904312
PubChem SID
162059617
PubChem CID
22137530

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 22137530 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.927137  H Acceptors
H Donor LogD (pH = 5.5) 0.7930937 
LogD (pH = 7.4) 0.79309374  Log P 0.79309386 
Molar Refractivity 86.6876 cm3 Polarizability 33.38938 Å3
Polar Surface Area 61.88 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
194 - 196 °C expand Show data source
194-196°C expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
>95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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