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Chemical ID: 7350418
Chemical ID:
7350418
Name [?]:
diethyl 2-[4-[2-(3-pyridyl)-1-piperidyl]but-2-ynyl]propanedioate
SMILES [?]:
CCOC(=O)C(CC#CCN1CCCCC1c2cccnc2)C(=O)OCC
InChi [?]:
InChI=1/C21H28N2O4/c1-3-26-20(24)18(21(25)27-4-2)11-5-7-14-23-15-8-6-12-19(23)17-10-9-13-22-16-17/h9-10,13,16,18-19H,3-4,6,8,11-12,14-15H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,27,2,26,8,14,9,13,19,18,7,15,20,10,12,22,17,6,16,4,23,21,11,5,24,3,25/E:(1,2)(3,4)(20,21)(24,25)(26,27)/rA:27cCCOCOCCCCCNCCCCCCCCCNCCOOCC/rB:s1;s2;s3;d4;s4;s6;s7;t8;s9;s10;s11;s12;s13;s14;s11s15;s16;s17;d18;s19;d20;d17s21;s6;d23;s23;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H28N2O4 |
All Atoms: | 55 |
Heavy Atoms: | 27 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 10.4809 |
Area: | 591.714 |
Solvation: | -4.31198 |
Coulombic: | -45.8167 |
Bond Count [?]
All: | 28 |
Single: | 22 |
Double: | 5 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 372.458 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 2.74 |
LogP (Chemaxon): | 2.38 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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