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62508-79-6 molecular structure
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3-[4-(2-methoxyphenyl)piperazin-1-yl]-3-oxopropanenitrile

ChemBase ID: 232634
Molecular Formular: C14H17N3O2
Molecular Mass: 259.30368
Monoisotopic Mass: 259.1320768
SMILES and InChIs

SMILES:
N1(C(=O)CC#N)CCN(c2c(OC)cccc2)CC1
Canonical SMILES:
N#CCC(=O)N1CCN(CC1)c1ccccc1OC
InChI:
InChI=1S/C14H17N3O2/c1-19-13-5-3-2-4-12(13)16-8-10-17(11-9-16)14(18)6-7-15/h2-5H,6,8-11H2,1H3
InChIKey:
PKMKVXDYKKWNJW-UHFFFAOYSA-N

Cite this record

CBID:232634 http://www.chembase.cn/molecule-232634.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-[4-(2-methoxyphenyl)piperazin-1-yl]-3-oxopropanenitrile
IUPAC Traditional name
3-[4-(2-methoxyphenyl)piperazin-1-yl]-3-oxopropanenitrile
Synonyms
3-[4-(2-methoxyphenyl)piperazin-1-yl]-3-oxopropanenitrile
CAS Number
62508-79-6
MDL Number
MFCD03361795
PubChem SID
164288544
PubChem CID
3854120

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-06989 external link Add to cart Please log in.
Data Source Data ID
PubChem 3854120 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.433353  H Acceptors
H Donor LogD (pH = 5.5) 0.94707465 
LogD (pH = 7.4) 0.90938115  Log P 0.94780964 
Molar Refractivity 72.5945 cm3 Polarizability 27.213154 Å3
Polar Surface Area 56.57 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
0.091 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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