Chemical ID: 7350418

CCOC(=O)C(CC#CCN1CCCCC1c2cccnc2)C(=O)OCC
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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