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868245-03-8 molecular structure
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5-(piperazin-1-yl)-2,3-dihydro-1H-inden-1-one

ChemBase ID: 799286
Molecular Formular: C13H16N2O
Molecular Mass: 216.27894
Monoisotopic Mass: 216.12626314
SMILES and InChIs

SMILES:
C1(=O)CCc2cc(ccc12)N1CCNCC1
Canonical SMILES:
O=C1CCc2c1ccc(c2)N1CCNCC1
InChI:
InChI=1S/C13H16N2O/c16-13-4-1-10-9-11(2-3-12(10)13)15-7-5-14-6-8-15/h2-3,9,14H,1,4-8H2
InChIKey:
CSIVWAUHEBOYDH-UHFFFAOYSA-N

Cite this record

CBID:799286 http://www.chembase.cn/molecule-799286.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-(piperazin-1-yl)-2,3-dihydro-1H-inden-1-one
IUPAC Traditional name
5-(piperazin-1-yl)-2,3-dihydroinden-1-one
Synonyms
5-Piperazin-1-yl-indan-1-one
CAS Number
868245-03-8

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O13705 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O13705 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.684597  H Acceptors
H Donor LogD (pH = 5.5) -1.5366346 
LogD (pH = 7.4) 0.045036484  Log P 1.4086715 
Molar Refractivity 64.9097 cm3 Polarizability 24.475975 Å3
Polar Surface Area 32.34 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
96% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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