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Chemical ID: 3947031
Chemical ID:
3947031
Name [?]:
N'-(benzo[1,3]dioxol-5-ylmethyl)-N-(4-chlorophenyl)-piperidine-1,4-dicarboxamide
SMILES [?]:
c1cc(ccc1NC(=O)N2CCC(CC2)C(=O)NCc3ccc4c(c3)OCO4)Cl
InChi [?]:
InChI=1/C21H22ClN3O4/c22-16-2-4-17(5-3-16)24-21(27)25-9-7-15(8-10-25)20(26)23-12-14-1-6-18-19(11-14)29-13-28-18/h1-6,11,15H,7-10,12-13H2,(H,23,26)(H,24,27)
InChi Info:
AuxInfo=1/1/N:21,2,4,1,5,22,12,14,11,15,25,19,27,20,13,3,6,23,24,16,8,29,18,7,10,17,9,28,26/E:(2,3)(4,5)(7,8)(9,10)/rA:29nCCCCCCNCONCCCCCCONCCCCCCCOCOCl/rB:s1;d2;s3;d4;d1s5;s6;s7;d8;s8;s10;s11;s12;s13;s10s14;s13;d16;s16;s18;s19;s20;d21;s22;d23;d20s24;s24;s26;s23s27;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H22ClN3O4 |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.4735 |
Area: | 647.178 |
Solvation: | -4.7059 |
Coulombic: | -67.56 |
Bond Count [?]
All: | 32 |
Single: | 24 |
Double: | 8 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 415.87 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 7 |
XLogP: | 2.85 |
LogP (Chemaxon): | 3.01 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
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