ChemDB: Chemical Search
Download
Chemical ID: 6658424
Chemical ID:
6658424
Name [?]:
1-benzyl-4-(o-tolylamino)piperidine-4-carbonitrile
SMILES [?]:
Cc1ccccc1NC2(CCN(CC2)Cc3ccccc3)C#N
InChi [?]:
InChI=1/C20H23N3/c1-17-7-5-6-10-19(17)22-20(16-21)11-13-23(14-12-20)15-18-8-3-2-4-9-18/h2-10,22H,11-15H2,1H3
InChi Info:
AuxInfo=1/0/N:1,19,18,20,4,5,3,17,21,6,10,14,11,13,15,22,2,16,7,9,23,8,12/E:(3,4)(8,9)(11,12)(13,14)/rA:23nCCCCCCCNCCCNCCCCCCCCCCN/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;s9;s10;s11;s12;s9s13;s12;s15;s16;d17;s18;d19;d16s20;s9;t22;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H23N3 |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.816 |
Area: | 517.013 |
Solvation: | -2.10928 |
Coulombic: | -23.2284 |
Bond Count [?]
All: | 25 |
Single: | 18 |
Double: | 6 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 305.417 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 3.25 |
LogP (Chemaxon): | 3.7 |
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 |
---|