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Chemical ID: 5192831
Chemical ID:
5192831
Name [?]:
1-[3-[3-(4-isopropylphenyl)-1,2,4-oxadiazol-5-yl]-1-piperidyl]-2,2-dimethyl-propan-1-one
SMILES [?]:
CC(C)c1ccc(cc1)c2nc(on2)C3CCCN(C3)C(=O)C(C)(C)C
InChi [?]:
InChI=1/C21H29N3O2/c1-14(2)15-8-10-16(11-9-15)18-22-19(26-23-18)17-7-6-12-24(13-17)20(25)21(3,4)5/h8-11,14,17H,6-7,12-13H2,1-5H3
InChi Info:
AuxInfo=1/0/N:1,3,24,25,26,17,16,5,9,6,8,18,20,2,4,7,15,10,12,21,23,11,14,19,22,13/E:(1,2)(3,4,5)(8,9)(10,11)/rA:26cCCCCCCCCCCNCONCCCCNCCOCCCC/rB:s1;s2;s2;s4;d5;s6;d7;d4s8;s7;s10;d11;s12;d10s13;s12;s15;s16;s17;s18;s15s19;s19;d21;s21;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H29N3O2 |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.3586 |
Area: | 586.755 |
Solvation: | -2.31024 |
Coulombic: | -30.4182 |
Bond Count [?]
All: | 28 |
Single: | 22 |
Double: | 6 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 355.474 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 4.39 |
LogP (Chemaxon): | 4.94 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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