ChemDB: Chemical Search
Download
Chemical ID: 5319588
Chemical ID:
5319588
Name [?]:
1-[(4-benzyloxy-3-methoxy-phenyl)methyl]-4-(2-naphthylsulfonyl)piperazine
SMILES [?]:
COc1cc(ccc1OCc2ccccc2)CN3CCN(CC3)S(=O)(=O)c4ccc5ccccc5c4
InChi [?]:
InChI=1/C29H30N2O4S/c1-34-29-19-24(11-14-28(29)35-22-23-7-3-2-4-8-23)21-30-15-17-31(18-16-30)36(32,33)27-13-12-25-9-5-6-10-26(25)20-27/h2-14,19-20H,15-18,21-22H2,1H3
InChi Info:
AuxInfo=1/0/N:1,14,13,15,32,33,12,16,31,34,6,29,28,7,19,23,20,22,4,36,17,10,11,5,30,35,27,8,3,18,21,25,26,2,9,24/E:(3,4)(7,8)(15,16)(17,18)(32,33)/CRV:36.6/rA:36nCOCCCCCCOCCCCCCCCNCCNCCSOOCCCCCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s10;s11;d12;s13;d14;d11s15;s5;s17;s18;s19;s20;s21;s18s22;s21;d24;d24;s24;s27;d28;s29;s30;d31;s32;d33;d30s34;d27s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C29H30N2O4S |
All Atoms: | 36 |
Heavy Atoms: | 36 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.0817 |
Area: | 750.617 |
Solvation: | -6.68369 |
Coulombic: | -29.9072 |
Bond Count [?]
All: | 40 |
Single: | 27 |
Double: | 13 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 502.626 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 5.0 |
LogP (Chemaxon): | 5.02 |
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 |
---|