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Chemical ID: 5163721
Chemical ID:
5163721
Name [?]:
(3-methyl-1-piperidyl)-[1-[(3-methyl-2-thienyl)methyl]-4-piperidyl]-methanone
SMILES [?]:
Cc1ccsc1CN2CCC(CC2)C(=O)N3CCCC(C3)C
InChi [?]:
InChI=1/C18H28N2OS/c1-14-4-3-8-20(12-14)18(21)16-5-9-19(10-6-16)13-17-15(2)7-11-22-17/h7,11,14,16H,3-6,8-10,12-13H2,1-2H3
InChi Info:
AuxInfo=1/0/N:22,1,18,19,10,12,3,17,9,13,4,21,7,20,2,11,6,14,8,16,15,5/E:(5,6)(9,10)/rA:22cCCCCSCCNCCCCCCONCCCCCC/rB:s1;s2;d3;s4;d2s5;s6;s7;s8;s9;s10;s11;s8s12;s11;d14;s14;s16;s17;s18;s19;s16s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H28N2OS |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.604 |
Area: | 525.767 |
Solvation: | -2.54019 |
Coulombic: | -21.9296 |
Bond Count [?]
All: | 24 |
Single: | 21 |
Double: | 3 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 320.494 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 1.99 |
LogP (Chemaxon): | 2.62 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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