ChemDB: Chemical Search
Download
Chemical ID: 5988925
Chemical ID:
5988925
Name [?]:
N-benzyl-3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-piperidine-1-carboxamide
SMILES [?]:
c1ccc(cc1)CNC(=O)N2CCCC(C2)c3nc(no3)c4ccc(cc4)Br
InChi [?]:
InChI=1/C21H21BrN4O2/c22-18-10-8-16(9-11-18)19-24-20(28-25-19)17-7-4-12-26(14-17)21(27)23-13-15-5-2-1-3-6-15/h1-3,5-6,8-11,17H,4,7,12-14H2,(H,23,27)
InChi Info:
AuxInfo=1/1/N:1,2,6,13,3,5,14,23,27,24,26,12,7,16,4,22,15,25,19,17,9,28,8,18,20,11,10,21/E:(2,3)(5,6)(8,9)(10,11)/rA:28cCCCCCCCNCONCCCCCCNCNOCCCCCCBr/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;d9;s9;s11;s12;s13;s14;s11s15;s15;d17;s18;d19;s17s20;s19;s22;d23;s24;d25;d22s26;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H21BrN4O2 |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 13.3204 |
Area: | 633.81 |
Solvation: | -2.52481 |
Coulombic: | -44.9979 |
Bond Count [?]
All: | 31 |
Single: | 22 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 441.321 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 4.38 |
LogP (Chemaxon): | 4.43 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical | Mix Source | External ID | Descriptor | Value |
---|
Experimental Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|
Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|