ChemDB: Chemical Search
Download
Chemical ID: 5113917
Chemical ID:
5113917
Name [?]:
1-[1-(2-ethoxyphenyl)ethyl]piperidine-3-carboxylic acid
SMILES [?]:
CCOc1ccccc1C(C)N2CCCC(C2)C(=O)O
InChi [?]:
InChI=1/C16H23NO3/c1-3-20-15-9-5-4-8-14(15)12(2)17-10-6-7-13(11-17)16(18)19/h4-5,8-9,12-13H,3,6-7,10-11H2,1-2H3,(H,18,19)
InChi Info:
AuxInfo=1/1/N:1,11,2,7,6,14,15,8,5,13,17,10,16,9,4,18,12,19,20,3/E:(18,19)/rA:20cCCOCCCCCCCCNCCCCCCOO/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;s10;s12;s13;s14;s15;s12s16;s16;d18;s18;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H23NO3 |
All Atoms: | 20 |
Heavy Atoms: | 20 |
Chiral Atoms: | 3 |
ZAP Information [?]
Total: | 8.87508 |
Area: | 475.833 |
Solvation: | -3.02074 |
Coulombic: | -40.1471 |
Bond Count [?]
All: | 21 |
Single: | 17 |
Double: | 4 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 277.359 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 2.55 |
LogP (Chemaxon): | -0.02 |
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 |
---|