N-(1-(2-PHENOXYETHYL)-4-PIPERIDINYL)PROPIONANILIDE

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Molecule Category Free-form
Source Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Structure

InChI Key KOMXSJAJYURFRZ-UHFFFAOYSA-N
Smiles CCC(=O)N(C1CCN(CCOc2ccccc2)CC1)c3ccccc3
InChI
InChI=1S/C22H28N2O2/c1-2-22(25)24(19-9-5-3-6-10-19)20-13-15-23(16-14-20)17-18-26-21-11-7-4-8-12-21/h3-12,20H,2,13-18H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H28N2O2
Molecular Weight 352.47
AlogP 3.57
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 7.0
Polar Surface Area 32.78
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 26.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Mus musculus
- - - - 79

Cross References

Resources Reference
ChEMBL CHEMBL2298725
PubChem 54005394
SureChEMBL SCHEMBL11745497
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