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Chemical ID: 5889262
Chemical ID:
5889262
Name [?]:
2-(4-benzyl-1-piperidyl)-5-(2-chloropropanoylamino)-N-(2-morpholinoethyl)benzamide
SMILES [?]:
CC(C(=O)Nc1ccc(c(c1)C(=O)NCCN2CCOCC2)N3CCC(CC3)Cc4ccccc4)Cl
InChi [?]:
InChI=1/C28H37ClN4O3/c1-21(29)27(34)31-24-7-8-26(25(20-24)28(35)30-11-14-32-15-17-36-18-16-32)33-12-9-23(10-13-33)19-22-5-3-2-4-6-22/h2-8,20-21,23H,9-19H2,1H3,(H,30,35)(H,31,34)
InChi Info:
AuxInfo=1/1/N:1,33,32,34,31,35,7,8,25,27,15,24,28,16,18,22,19,21,29,11,2,30,26,6,10,9,3,12,36,14,5,17,23,4,13,20/E:(3,4)(5,6)(9,10)(12,13)(15,16)(17,18)/rA:36cCCCONCCCCCCCONCCNCCOCCNCCCCCCCCCCCCCl/rB:s1;s2;d3;s3;s5;s6;d7;s8;d9;d6s10;s10;d12;s12;s14;s15;s16;s17;s18;s19;s20;s17s21;s9;s23;s24;s25;s26;s23s27;s26;s29;s30;d31;s32;d33;d30s34;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C28H37ClN4O3 |
All Atoms: | 36 |
Heavy Atoms: | 36 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 13.5484 |
Area: | 793.951 |
Solvation: | -6.30036 |
Coulombic: | -61.8278 |
Bond Count [?]
All: | 39 |
Single: | 31 |
Double: | 8 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 513.071 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 7 |
XLogP: | 3.69 |
LogP (Chemaxon): | 3.97 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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