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Chemical ID: 5168143
Chemical ID:
5168143
Name [?]:
(2,3-dimethoxyphenyl)-[4-(4-fluorobenzoyl)piperazin-1-yl]-methanone
SMILES [?]:
COc1cccc(c1OC)C(=O)N2CCN(CC2)C(=O)c3ccc(cc3)F
InChi [?]:
InChI=1/C20H21FN2O4/c1-26-17-5-3-4-16(18(17)27-2)20(25)23-12-10-22(11-13-23)19(24)14-6-8-15(21)9-7-14/h3-9H,10-13H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,10,5,6,4,22,26,23,25,15,17,14,18,21,24,7,3,8,19,11,27,16,13,20,12,2,9/E:(6,7)(8,9)(10,11)(12,13)/rA:27nCOCCCCCCOCCONCCNCCCOCCCCCCF/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s7;d11;s11;s13;s14;s15;s16;s13s17;s16;d19;s19;s21;d22;s23;d24;d21s25;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H21FN2O4 |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.46574 |
Area: | 555.473 |
Solvation: | -7.42108 |
Coulombic: | -51.7503 |
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: | 2.44 |
LogP (Chemaxon): | 1.66 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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