Chemical ID: 7968102

c1ccc(cc1)CC2CCN(CC2)C(=O)C3CCNCC3
Chemical ID:
7968102
Name [?]:
(4-benzyl-1-piperidyl)-(4-piperidyl)methanone
SMILES [?]:
c1ccc(cc1)CC2CCN(CC2)C(=O)C3CCNCC3
InChi [?]:
InChI=1/C18H26N2O/c21-18(17-6-10-19-11-7-17)20-12-8-16(9-13-20)14-15-4-2-1-3-5-15/h1-5,16-17,19H,6-14H2
InChi Info:
AuxInfo=1/0/N:1,2,6,3,5,17,21,9,13,18,20,10,12,7,4,8,16,14,19,11,15/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/rA:21nCCCCCCCCCCNCCCOCCCNCC/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;s10;s11;s8s12;s11;d14;s14;s16;s17;s18;s19;s16s20;/rC:-.7918,-.5654,-.7796;.3416,.0991,-1.2093;1.574,-.5237,-1.1451;1.6731,-1.8108,-.6507;.5398,-2.475,-.2201;-.6929,-1.8527,-.2857;3.0165,-2.4901,-.5816;3.6686,-2.1945,.7706;2.8353,-2.827,1.8876;3.472,-2.4997,3.242;4.8769,-2.9291,3.2202;5.7449,-2.4512,2.1353;5.0828,-2.779,.7933;5.3604,-3.7455,4.1774;4.6642,-4.0511,5.1222;6.7662,-4.2785,4.0736;7.7362,-3.3009,4.7442;9.143,-3.9023,4.7353;9.1516,-5.1557,5.4972;8.3077,-6.1124,4.7733;6.8549,-5.6327,4.7842;

Chemical Details

Atom Count
Formula:C12H15NO4
All Atoms:47
Heavy Atoms:21
Chiral Atoms:0
ZAP Information [?]
Total:9.79549
Area:490.958
Solvation:-2.47847
Coulombic:-26.0788
Bond Count [?]
All:49
Single:45
Double:4
Rotors:4
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:286.412
H-Bond Donors:1
H-Bond Acceptors:3
XLogP:2.49
LogP (Chemaxon):2.14

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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