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Chemical ID: 4511094
Chemical ID:
4511094
Name [?]:
[1-(3-chlorobenzoyl)-4-piperidyl]-(4-phenylpiperazin-1-yl)-methanone
SMILES [?]:
c1ccc(cc1)N2CCN(CC2)C(=O)C3CCN(CC3)C(=O)c4cccc(c4)Cl
InChi [?]:
InChI=1/C23H26ClN3O2/c24-20-6-4-5-19(17-20)23(29)26-11-9-18(10-12-26)22(28)27-15-13-25(14-16-27)21-7-2-1-3-8-21/h1-8,17-18H,9-16H2
InChi Info:
AuxInfo=1/0/N:1,2,6,25,24,26,3,5,16,20,17,19,8,12,9,11,28,15,23,27,4,13,21,29,7,18,10,14,22/E:(2,3)(7,8)(9,10)(11,12)(13,14)(15,16)/rA:29nCCCCCCNCCNCCCOCCCNCCCOCCCCCCCl/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;s10;s7s11;s10;d13;s13;s15;s16;s17;s18;s15s19;s18;d21;s21;s23;d24;s25;d26;d23s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H26ClN3O2 |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.8173 |
Area: | 631.548 |
Solvation: | -3.97145 |
Coulombic: | -40.9506 |
Bond Count [?]
All: | 32 |
Single: | 24 |
Double: | 8 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 411.924 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 3.85 |
LogP (Chemaxon): | 3.34 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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