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Chemical ID: 4171251
Chemical ID:
4171251
Name [?]:
ethyl 1-[(2-ethoxyphenyl)methyl]piperidine-3-carboxylate
SMILES [?]:
CCOc1ccccc1CN2CCCC(C2)C(=O)OCC
InChi [?]:
InChI=1/C17H25NO3/c1-3-20-16-10-6-5-8-14(16)12-18-11-7-9-15(13-18)17(19)21-4-2/h5-6,8,10,15H,3-4,7,9,11-13H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,21,2,20,7,6,13,8,14,5,12,10,16,9,15,4,17,11,18,3,19/rA:21cCCOCCCCCCCNCCCCCCOOCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;s11;s12;s13;s14;s11s15;s15;d17;s17;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H25NO3 |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 9.0523 |
Area: | 512.994 |
Solvation: | -3.77255 |
Coulombic: | -31.3109 |
Bond Count [?]
All: | 22 |
Single: | 18 |
Double: | 4 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 291.385 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 2.77 |
LogP (Chemaxon): | 2.59 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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