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Chemical ID: 4410575
Chemical ID:
4410575
Name [?]:
methyl 4-[[1-(4-chlorobenzoyl)-4-piperidyl]carbonylamino]benzoate
SMILES [?]:
COC(=O)c1ccc(cc1)NC(=O)C2CCN(CC2)C(=O)c3ccc(cc3)Cl
InChi [?]:
InChI=1/C21H21ClN2O4/c1-28-21(27)16-4-8-18(9-5-16)23-19(25)14-10-12-24(13-11-14)20(26)15-2-6-17(22)7-3-15/h2-9,14H,10-13H2,1H3,(H,23,25)
InChi Info:
AuxInfo=1/1/N:1,23,27,6,10,24,26,7,9,15,19,16,18,14,22,5,25,8,12,20,3,28,11,17,13,21,4,2/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/rA:28nCOCOCCCCCCNCOCCCNCCCOCCCCCCCl/rB:s1;s2;d3;s3;s5;d6;s7;d8;d5s9;s8;s11;d12;s12;s14;s15;s16;s17;s14s18;s17;d20;s20;s22;d23;s24;d25;d22s26;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H21ClN2O4 |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.6999 |
Area: | 629.588 |
Solvation: | -4.03976 |
Coulombic: | -58.0746 |
Bond Count [?]
All: | 30 |
Single: | 21 |
Double: | 9 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 400.855 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 3.4 |
LogP (Chemaxon): | 2.85 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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