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Chemical ID: 4821061
Chemical ID:
4821061
Name [?]:
1-[1-(2-pyridylmethyl)-4-piperidyl]azepane
SMILES [?]:
c1ccnc(c1)CN2CCC(CC2)N3CCCCCC3
InChi [?]:
InChI=1/C17H27N3/c1-2-6-12-20(11-5-1)17-8-13-19(14-9-17)15-16-7-3-4-10-18-16/h3-4,7,10,17H,1-2,5-6,8-9,11-15H2
InChi Info:
AuxInfo=1/0/N:17,18,1,2,16,19,6,10,12,3,15,20,9,13,7,5,11,4,8,14/E:(1,2)(5,6)(8,9)(11,12)(13,14)/rA:20nCCCNCCCNCCCCCNCCCCCC/rB:s1;d2;s3;d4;d1s5;s5;s7;s8;s9;s10;s11;s8s12;s11;s14;s15;s16;s17;s18;s14s19;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H27N3 |
All Atoms: | 20 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.34418 |
Area: | 470.394 |
Solvation: | -2.41566 |
Coulombic: | -15.0517 |
Bond Count [?]
All: | 22 |
Single: | 19 |
Double: | 3 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 273.417 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 2.23 |
LogP (Chemaxon): | 1.87 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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