ChemDB: Chemical Search
Download
Chemical ID: 4888762
Chemical ID:
4888762
Name [?]:
[3-(3,4-dihydro-1H-isoquinolin-2-ylcarbonyl)-1-piperidyl]-phenyl-methanone
SMILES [?]:
c1ccc(cc1)C(=O)N2CCCC(C2)C(=O)N3CCc4ccccc4C3
InChi [?]:
InChI=1/C22H24N2O2/c25-21(18-8-2-1-3-9-18)23-13-6-11-20(16-23)22(26)24-14-12-17-7-4-5-10-19(17)15-24/h1-5,7-10,20H,6,11-16H2
InChi Info:
AuxInfo=1/0/N:1,2,6,22,23,11,21,3,5,24,12,19,10,18,26,14,20,4,25,13,7,15,9,17,8,16/E:(2,3)(8,9)/rA:26cCCCCCCCONCCCCCCONCCCCCCCCC/rB:s1;d2;s3;d4;d1s5;s4;d7;s7;s9;s10;s11;s12;s9s13;s13;d15;s15;s17;s18;s19;s20;d21;s22;d23;d20s24;s17s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H24N2O2 |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.7132 |
Area: | 547.133 |
Solvation: | -2.9651 |
Coulombic: | -35.7865 |
Bond Count [?]
All: | 29 |
Single: | 21 |
Double: | 8 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 348.438 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 2.97 |
LogP (Chemaxon): | 2.77 |
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 |
---|