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Chemical ID: 4192433
Chemical ID:
4192433
Name [?]:
(2,6-dimethoxyphenyl)-[4-(3-fluorobenzoyl)piperazin-1-yl]-methanone
SMILES [?]:
COc1cccc(c1C(=O)N2CCN(CC2)C(=O)c3cccc(c3)F)OC
InChi [?]:
InChI=1/C20H21FN2O4/c1-26-16-7-4-8-17(27-2)18(16)20(25)23-11-9-22(10-12-23)19(24)14-5-3-6-15(21)13-14/h3-8,13H,9-12H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,27,21,5,20,22,4,6,13,15,12,16,24,19,23,3,7,8,17,9,25,14,11,18,10,2,26/E:(1,2)(7,8)(9,10)(11,12)(16,17)(26,27)/rA:27nCOCCCCCCCONCCNCCCOCCCCCCFOC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;d9;s9;s11;s12;s13;s14;s11s15;s14;d17;s17;s19;d20;s21;d22;d19s23;s23;s7;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H21FN2O4 |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.37774 |
Area: | 560.016 |
Solvation: | -6.62265 |
Coulombic: | -52.0817 |
Bond Count [?]
All: | 29 |
Single: | 21 |
Double: | 8 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 372.39 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 2.71 |
LogP (Chemaxon): | 1.66 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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