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134676-49-6 molecular structure
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(3S)-3-benzylpiperazin-2-one

ChemBase ID: 808397
Molecular Formular: C11H14N2O
Molecular Mass: 190.24166
Monoisotopic Mass: 190.11061308
SMILES and InChIs

SMILES:
C1(=O)[C@@H](NCCN1)Cc1ccccc1
Canonical SMILES:
O=C1NCCN[C@H]1Cc1ccccc1
InChI:
InChI=1S/C11H14N2O/c14-11-10(12-6-7-13-11)8-9-4-2-1-3-5-9/h1-5,10,12H,6-8H2,(H,13,14)/t10-/m0/s1
InChIKey:
XEJMAPBQIWVIRL-JTQLQIEISA-N

Cite this record

CBID:808397 http://www.chembase.cn/molecule-808397.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3S)-3-benzylpiperazin-2-one
IUPAC Traditional name
(3S)-3-benzylpiperazin-2-one
Synonyms
(3S)-3-BENZYLPIPERAZIN-2-ONE
CAS Number
134676-49-6

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O26578 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O26578 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.458026  H Acceptors
H Donor LogD (pH = 5.5) -0.63674694 
LogD (pH = 7.4) 0.6407739  Log P 0.75540394 
Molar Refractivity 54.6408 cm3 Polarizability 21.541508 Å3
Polar Surface Area 41.13 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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