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JJKK048

CAS No.:
1515855-97-6
Catalog Number:
AG01E2A6
Molecular Formula:
C23H22N4O5
Molecular Weight:
434.4446
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Product Description
Catalog Number:
AG01E2A6
Chemical Name:
JJKK048
CAS Number:
1515855-97-6
Molecular Formula:
C23H22N4O5
Molecular Weight:
434.4446
MDL Number:
MFCD30182268
IUPAC Name:
[4-[bis(1,3-benzodioxol-5-yl)methyl]piperidin-1-yl]-(1,2,4-triazol-1-yl)methanone
InChI:
InChI=1S/C23H22N4O5/c28-23(27-12-24-11-25-27)26-7-5-15(6-8-26)22(16-1-3-18-20(9-16)31-13-29-18)17-2-4-19-21(10-17)32-14-30-19/h1-4,9-12,15,22H,5-8,13-14H2
InChI Key:
CLSNATLUIXZPMV-UHFFFAOYSA-N
SMILES:
O=C(n1cncn1)N1CCC(CC1)C(c1ccc2c(c1)OCO2)c1ccc2c(c1)OCO2
Properties
Complexity:
643  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
434.159g/mol
Formal Charge:
0
Heavy Atom Count:
32  
Hydrogen Bond Acceptor Count:
7  
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
434.452g/mol
Monoisotopic Mass:
434.159g/mol
Rotatable Bond Count:
3  
Topological Polar Surface Area:
87.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.7  
Literature
Title Journal
In Vivo Characterization of the Ultrapotent Monoacylglycerol Lipase Inhibitor {4-[bis-(benzo[d][1,3]dioxol-5-yl)methyl]-piperidin-1-yl}(1H-1,2,4-triazol-1-yl)methanone (JJKK-048). The Journal of pharmacology and experimental therapeutics 20161001
Piperazine and piperidine triazole ureas as ultrapotent and highly selective inhibitors of monoacylglycerol lipase. Chemistry & biology 20130321
Properties