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Chemical ID: 4333459
Chemical ID:
4333459
Name [?]:
1-[4-(4-fluorobenzoyl)piperazin-1-yl]-2-(4-methoxyphenoxy)-ethanone
SMILES [?]:
COc1ccc(cc1)OCC(=O)N2CCN(CC2)C(=O)c3ccc(cc3)F
InChi [?]:
InChI=1/C20H21FN2O4/c1-26-17-6-8-18(9-7-17)27-14-19(24)22-10-12-23(13-11-22)20(25)15-2-4-16(21)5-3-15/h2-9H,10-14H2,1H3
InChi Info:
AuxInfo=1/0/N:1,22,26,23,25,4,8,5,7,14,18,15,17,10,21,24,3,6,11,19,27,13,16,12,20,2,9/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/rA:27nCOCCCCCCOCCONCCNCCCOCCCCCCF/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;s10;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: | 7.3882 |
Area: | 582.257 |
Solvation: | -7.16823 |
Coulombic: | -51.1254 |
Bond Count [?]
All: | 29 |
Single: | 21 |
Double: | 8 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 372.39 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 2.48 |
LogP (Chemaxon): | 1.69 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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