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72351-59-8 molecular structure
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ethyl 1,4-dibenzylpiperazine-2-carboxylate

ChemBase ID: 88045
Molecular Formular: C21H26N2O2
Molecular Mass: 338.44334
Monoisotopic Mass: 338.19942808
SMILES and InChIs

SMILES:
N1(C(C(=O)OCC)CN(Cc2ccccc2)CC1)Cc1ccccc1
Canonical SMILES:
CCOC(=O)C1CN(CCN1Cc1ccccc1)Cc1ccccc1
InChI:
InChI=1S/C21H26N2O2/c1-2-25-21(24)20-17-22(15-18-9-5-3-6-10-18)13-14-23(20)16-19-11-7-4-8-12-19/h3-12,20H,2,13-17H2,1H3
InChIKey:
KKXWTUYDLQVOOO-UHFFFAOYSA-N

Cite this record

CBID:88045 http://www.chembase.cn/molecule-88045.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 1,4-dibenzylpiperazine-2-carboxylate
IUPAC Traditional name
ethyl 1,4-dibenzylpiperazine-2-carboxylate
Synonyms
Ethyl 1,4-dibenzylpiperazine-2-carboxylate
CAS Number
72351-59-8
MDL Number
MFCD00126366
PubChem SID
162075085
PubChem CID
2736402

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2736402 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.5416219  LogD (pH = 7.4) 3.2332578 
Log P 3.6788769  Molar Refractivity 100.611 cm3
Polarizability 39.605526 Å3 Polar Surface Area 32.78 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
Irritant expand Show data source
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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