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325145-36-6 molecular structure
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(3S)-1-benzyl-3-ethylpiperazine-2,5-dione

ChemBase ID: 811867
Molecular Formular: C13H16N2O2
Molecular Mass: 232.27834
Monoisotopic Mass: 232.12117776
SMILES and InChIs

SMILES:
C1(=O)[C@@H](NC(=O)CN1Cc1ccccc1)CC
Canonical SMILES:
CC[C@@H]1NC(=O)CN(C1=O)Cc1ccccc1
InChI:
InChI=1S/C13H16N2O2/c1-2-11-13(17)15(9-12(16)14-11)8-10-6-4-3-5-7-10/h3-7,11H,2,8-9H2,1H3,(H,14,16)/t11-/m0/s1
InChIKey:
MUIKRKFOQRVJON-NSHDSACASA-N

Cite this record

CBID:811867 http://www.chembase.cn/molecule-811867.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3S)-1-benzyl-3-ethylpiperazine-2,5-dione
IUPAC Traditional name
(3S)-1-benzyl-3-ethylpiperazine-2,5-dione
Synonyms
1-BENZYL-3(S)-ETHYL-PIPERAZINE-2,5-DIONE
CAS Number
325145-36-6

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O31311 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O31311 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.437721  H Acceptors
H Donor LogD (pH = 5.5) 0.8288689 
LogD (pH = 7.4) 0.82883406  Log P 0.82886934 
Molar Refractivity 64.1342 cm3 Polarizability 24.907461 Å3
Polar Surface Area 49.41 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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