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Chemical ID: 4288622
Chemical ID:
4288622
Name [?]:
1-benzyl-4-(4-tert-butylcyclohexyl)-piperazine
SMILES [?]:
CC(C)(C)C1CCC(CC1)N2CCN(CC2)Cc3ccccc3
InChi [?]:
InChI=1/C21H34N2/c1-21(2,3)19-9-11-20(12-10-19)23-15-13-22(14-16-23)17-18-7-5-4-6-8-18/h4-8,19-20H,9-17H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,3,4,21,20,22,19,23,6,10,7,9,13,15,12,16,17,18,5,8,2,14,11/E:(1,2,3)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/rA:23nCCCCCCCCCCNCCNCCCCCCCCC/rB:s1;s2;s2;s2;s5;s6;s7;s8;s5s9;s8;s11;s12;s13;s14;s11s15;s14;s17;s18;d19;s20;d21;d18s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H34N2 |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.8366 |
Area: | 534.905 |
Solvation: | -1.53603 |
Coulombic: | -13.2896 |
Bond Count [?]
All: | 25 |
Single: | 22 |
Double: | 3 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 314.508 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 5.43 |
LogP (Chemaxon): | 4.81 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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