ChemDB: Chemical Search
Download
Chemical ID: 7133230
Chemical ID:
7133230
Name [?]:
4-(3,5-dimethyl-3,4,5,6-tetrahydro-2H-pyridin-1-yl)-1-ethylsulfonyl-piperidine
SMILES [?]:
CCS(=O)(=O)N1CCC(CC1)[NH+]2CC(CC(C2)C)C
InChi [?]:
InChI=1/C14H28N2O2S/c1-4-19(17,18)16-7-5-14(6-8-16)15-10-12(2)9-13(3)11-15/h12-14H,4-11H2,1-3H3/p+1
InChi Info:
AuxInfo=1/1/N:1,18,19,2,8,10,7,11,15,17,13,16,14,9,12,6,4,5,3/E:(2,3)(5,6)(7,8)(10,11)(12,13)(17,18)/CRV:19.6/rA:19cCCSOONCCCCCN+CCCCCCC/rB:s1;s2;d3;d3;s3;s6;s7;s8;s9;s6s10;s9;s12;s13;s14;s15;s12s16;s16;s14;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H29N2O2S+ |
All Atoms: | 48 |
Heavy Atoms: | 19 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | -18.5303 |
Area: | 475.35 |
Solvation: | -30.4141 |
Coulombic: | 23.3705 |
Bond Count [?]
All: | 20 |
Single: | 18 |
Double: | 2 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 289.458 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 1.87 |
LogP (Chemaxon): | 1.09 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical | Mix Source | External ID | Descriptor | Value |
---|
Experimental Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|
Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|