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Chemical ID: 4562537
Chemical ID:
4562537
Name [?]:
3-[1-[[2-(3-pyridyl)-1-piperidyl]methyl]-2-piperidyl]pyridine
SMILES [?]:
c1cc(cnc1)C2CCCCN2CN3CCCCC3c4cccnc4
InChi [?]:
InChI=1/C21H28N4/c1-3-13-24(20(9-1)18-7-5-11-22-15-18)17-25-14-4-2-10-21(25)19-8-6-12-23-16-19/h5-8,11-12,15-16,20-21H,1-4,9-10,13-14,17H2
InChi Info:
AuxInfo=1/0/N:9,17,10,16,1,22,2,21,8,18,6,23,11,15,4,25,13,3,20,7,19,5,24,12,14/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(18,19)(20,21)(22,23)(24,25)/rA:25cCCCCNCCCCCCNCNCCCCCCCCCNC/rB:s1;d2;s3;d4;d1s5;s3;s7;s8;s9;s10;s7s11;s12;s13;s14;s15;s16;s17;s14s18;s19;s20;d21;s22;d23;d20s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H28N4 |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 4 |
ZAP Information [?]
Total: | 9.30422 |
Area: | 476.46 |
Solvation: | -2.60727 |
Coulombic: | -20.3477 |
Bond Count [?]
All: | 28 |
Single: | 22 |
Double: | 6 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 336.474 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 2.9 |
LogP (Chemaxon): | 3.02 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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