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Chemical ID: 7968102
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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