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Chemical ID: 3945495
Chemical ID:
3945495
Name [?]:
1-[2-[[4-ethyl-5-(1-naphthyloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]piperidine
SMILES [?]:
CCn1c(nnc1SCCN2CCCCC2)COc3cccc4c3cccc4
InChi [?]:
InChI=1/C22H28N4OS/c1-2-26-21(17-27-20-12-8-10-18-9-4-5-11-19(18)20)23-24-22(26)28-16-15-25-13-6-3-7-14-25/h4-5,8-12H,2-3,6-7,13-17H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,14,27,26,13,15,21,28,22,25,20,12,16,10,9,17,23,24,19,4,7,5,6,11,3,18,8/E:(6,7)(13,14)/rA:28nCCNCNNCSCCNCCCCCCOCCCCCCCCCC/rB:s1;s2;s3;d4;s5;s3d6;s7;s8;s9;s10;s11;s12;s13;s14;s11s15;s4;s17;s18;s19;d20;s21;d22;d19s23;s24;d25;s26;s23d27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H28N4OS |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.7584 |
Area: | 638.426 |
Solvation: | -3.20227 |
Coulombic: | -27.5372 |
Bond Count [?]
All: | 31 |
Single: | 24 |
Double: | 7 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 396.55 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 6.08 |
LogP (Chemaxon): | 3.82 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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