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Chemical ID: 5988130
Chemical ID:
5988130
Name [?]:
1-[4-[3-(m-tolyl)-1,2,4-oxadiazol-5-yl]-1-piperidyl]-2-phenyl-butan-1-one
SMILES [?]:
CCC(c1ccccc1)C(=O)N2CCC(CC2)c3nc(no3)c4cccc(c4)C
InChi [?]:
InChI=1/C24H27N3O2/c1-3-21(18-9-5-4-6-10-18)24(28)27-14-12-19(13-15-27)23-25-22(26-29-23)20-11-7-8-17(2)16-20/h4-11,16,19,21H,3,12-15H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,29,2,7,6,8,25,26,5,9,24,14,16,13,17,28,27,4,15,23,3,20,18,10,19,21,12,11,22/E:(5,6)(9,10)(12,13)(14,15)/rA:29cCCCCCCCCCCONCCCCCCNCNOCCCCCCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s3;d10;s10;s12;s13;s14;s15;s12s16;s15;d18;s19;d20;s18s21;s20;s23;d24;s25;d26;d23s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H27N3O2 |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.8424 |
Area: | 627.188 |
Solvation: | -2.83725 |
Coulombic: | -31.0714 |
Bond Count [?]
All: | 32 |
Single: | 23 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 389.49 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 4.98 |
LogP (Chemaxon): | 5.02 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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