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Chemical ID: 6734927
Chemical ID:
6734927
Name [?]:
1-(4-methoxyphenyl)sulfonyl-4-(3,4,5,6-tetrahydro-2H-pyridin-1-yl)piperidine
SMILES [?]:
COc1ccc(cc1)S(=O)(=O)N2CCC(CC2)[NH+]3CCCCC3
InChi [?]:
InChI=1/C17H26N2O3S/c1-22-16-5-7-17(8-6-16)23(20,21)19-13-9-15(10-14-19)18-11-3-2-4-12-18/h5-8,15H,2-4,9-14H2,1H3/p+1
InChi Info:
AuxInfo=1/1/N:1,21,20,22,4,8,5,7,14,16,19,23,13,17,15,3,6,18,12,10,11,2,9/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(20,21)/CRV:23.6/rA:23nCOCCCCCCSOONCCCCCN+CCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;d9;d9;s9;s12;s13;s14;s15;s12s16;s15;s18;s19;s20;s21;s18s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H27N2O3S+ |
All Atoms: | 50 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -19.4338 |
Area: | 526.392 |
Solvation: | -32.5937 |
Coulombic: | 15.3093 |
Bond Count [?]
All: | 25 |
Single: | 20 |
Double: | 5 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 339.474 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 2.29 |
LogP (Chemaxon): | 1.62 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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