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Chemical ID: 4408606
Chemical ID:
4408606
Name [?]:
1-(4-fluorobenzoyl)-N-(3-methylsulfanylphenyl)-piperidine-4-carboxamide
SMILES [?]:
CSc1cccc(c1)NC(=O)C2CCN(CC2)C(=O)c3ccc(cc3)F
InChi [?]:
InChI=1/C20H21FN2O2S/c1-26-18-4-2-3-17(13-18)22-19(24)14-9-11-23(12-10-14)20(25)15-5-7-16(21)8-6-15/h2-8,13-14H,9-12H2,1H3,(H,22,24)
InChi Info:
AuxInfo=1/1/N:1,5,6,4,21,25,22,24,13,17,14,16,8,12,20,23,7,3,10,18,26,9,15,11,19,2/E:(5,6)(7,8)(9,10)(11,12)/rA:26nCSCCCCCCNCOCCCNCCCOCCCCCCF/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;s9;d10;s10;s12;s13;s14;s15;s12s16;s15;d18;s18;s20;d21;s22;d23;d20s24;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H21FN2O2S |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.2488 |
Area: | 578.257 |
Solvation: | -4.20759 |
Coulombic: | -42.2474 |
Bond Count [?]
All: | 28 |
Single: | 20 |
Double: | 8 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 372.457 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 3.74 |
LogP (Chemaxon): | 3.58 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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