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Chemical ID: 5829906
Chemical ID:
5829906
Name [?]:
N-benzyl-1-[(4-bromophenyl)methyl]-N-ethyl-piperidine-4-carboxamide
SMILES [?]:
CCN(Cc1ccccc1)C(=O)C2CCN(CC2)Cc3ccc(cc3)Br
InChi [?]:
InChI=1/C22H27BrN2O/c1-2-25(17-18-6-4-3-5-7-18)22(26)20-12-14-24(15-13-20)16-19-8-10-21(23)11-9-19/h3-11,20H,2,12-17H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,8,7,9,6,10,21,25,22,24,14,18,15,17,19,4,5,20,13,23,11,26,16,3,12/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/rA:26nCCNCCCCCCCCOCCCNCCCCCCCCCBr/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s3;d11;s11;s13;s14;s15;s16;s13s17;s16;s19;s20;d21;s22;d23;d20s24;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H27BrN2O |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.1233 |
Area: | 597.223 |
Solvation: | -2.80724 |
Coulombic: | -23.8214 |
Bond Count [?]
All: | 28 |
Single: | 21 |
Double: | 7 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 415.367 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 4.55 |
LogP (Chemaxon): | 4.52 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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