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Chemical ID: 4331412
Chemical ID:
4331412
Name [?]:
3-methyl-1-[4-(2-pyridylmethyl)piperazin-1-yl]-butan-1-one
SMILES [?]:
CC(C)CC(=O)N1CCN(CC1)Cc2ccccn2
InChi [?]:
InChI=1/C15H23N3O/c1-13(2)11-15(19)18-9-7-17(8-10-18)12-14-5-3-4-6-16-14/h3-6,13H,7-12H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,3,16,17,15,18,9,11,8,12,4,13,2,14,5,19,10,7,6/E:(1,2)(7,8)(9,10)/rA:19nCCCCCONCCNCCCCCCCCN/rB:s1;s2;s2;s4;d5;s5;s7;s8;s9;s10;s7s11;s10;s13;s14;d15;s16;d17;d14s18;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H23N3O |
All Atoms: | 19 |
Heavy Atoms: | 19 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.45536 |
Area: | 468.527 |
Solvation: | -3.25782 |
Coulombic: | -25.2043 |
Bond Count [?]
All: | 20 |
Single: | 16 |
Double: | 4 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 261.363 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 1.37 |
LogP (Chemaxon): | 1.23 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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