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Chemical ID: 6477161
Chemical ID:
6477161
Name [?]:
(4-benzylpiperazin-1-yl)-[2-(4-tert-butylphenoxy)-3-pyridyl]-methanone
SMILES [?]:
CC(C)(C)c1ccc(cc1)Oc2c(cccn2)C(=O)N3CCN(CC3)Cc4ccccc4
InChi [?]:
InChI=1/C27H31N3O2/c1-27(2,3)22-11-13-23(14-12-22)32-25-24(10-7-15-28-25)26(31)30-18-16-29(17-19-30)20-21-8-5-4-6-9-21/h4-15H,16-20H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,3,4,30,29,31,15,28,32,14,6,10,7,9,16,22,24,21,25,26,27,5,8,13,12,18,2,17,23,20,19,11/E:(1,2,3)(5,6)(8,9)(11,12)(13,14)(16,17)(18,19)/rA:32nCCCCCCCCCCOCCCCCNCONCCNCCCCCCCCC/rB:s1;s2;s2;s2;s5;d6;s7;d8;d5s9;s8;s11;s12;d13;s14;d15;d12s16;s13;d18;s18;s20;s21;s22;s23;s20s24;s23;s26;s27;d28;s29;d30;d27s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H31N3O2 |
All Atoms: | 32 |
Heavy Atoms: | 32 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.8022 |
Area: | 674.349 |
Solvation: | -4.05653 |
Coulombic: | -38.2092 |
Bond Count [?]
All: | 35 |
Single: | 25 |
Double: | 10 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 429.554 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 5.7 |
LogP (Chemaxon): | 5.21 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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Chemical Mix | Source | External ID | Descriptor | Value |
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