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Chemical ID: 5621158
Chemical ID:
5621158
Name [?]:
1-adamantyl-(4-phenylpiperazin-1-yl)-methanone
SMILES [?]:
c1ccc(cc1)N2CCN(CC2)C(=O)C34CC5CC(C3)CC(C5)C4
InChi [?]:
InChI=1/C21H28N2O/c24-20(21-13-16-10-17(14-21)12-18(11-16)15-21)23-8-6-22(7-9-23)19-4-2-1-3-5-19/h1-5,16-18H,6-15H2
InChi Info:
AuxInfo=1/0/N:1,2,6,3,5,8,12,9,11,18,21,23,20,16,24,19,17,22,4,13,15,7,10,14/E:(2,3)(4,5)(6,7)(8,9)(10,11,12)(13,14,15)(16,17,18)/rA:24nCCCCCCNCCNCCCOCCCCCCCCCC/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;s10;s7s11;s10;d13;s13;s15;s16;s17;s18;s15s19;s19;s21;s17s22;s15s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H28N2O |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.0069 |
Area: | 492.88 |
Solvation: | -2.3151 |
Coulombic: | -24.6044 |
Bond Count [?]
All: | 28 |
Single: | 24 |
Double: | 4 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 324.46 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 4.62 |
LogP (Chemaxon): | 3.94 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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