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Chemical ID: 5830345
Chemical ID:
5830345
Name [?]:
(4-benzylpiperazin-1-yl)-[1-(3-pyridylmethyl)-4-piperidyl]-methanone
SMILES [?]:
c1ccc(cc1)CN2CCN(CC2)C(=O)C3CCN(CC3)Cc4cccnc4
InChi [?]:
InChI=1/C23H30N4O/c28-23(22-8-11-25(12-9-22)19-21-7-4-10-24-17-21)27-15-13-26(14-16-27)18-20-5-2-1-3-6-20/h1-7,10,17,22H,8-9,11-16,18-19H2
InChi Info:
AuxInfo=1/0/N:1,2,6,25,3,5,24,17,21,26,18,20,9,13,10,12,28,7,22,4,23,16,14,27,19,8,11,15/E:(2,3)(5,6)(8,9)(11,12)(13,14)(15,16)/rA:28nCCCCCCCNCCNCCCOCCCNCCCCCCCNC/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;s10;s11;s8s12;s11;d14;s14;s16;s17;s18;s19;s16s20;s19;s22;s23;d24;s25;d26;d23s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H30N4O |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.1424 |
Area: | 614.875 |
Solvation: | -4.22944 |
Coulombic: | -30.9301 |
Bond Count [?]
All: | 31 |
Single: | 24 |
Double: | 7 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 378.511 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 1.72 |
LogP (Chemaxon): | 1.88 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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