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Chemical ID: 7305788
Chemical ID:
7305788
Name [?]:
N-[1-(4-benzylpiperazin-1-yl)carbonyl-2-phenyl-ethyl]benzamide
SMILES [?]:
c1ccc(cc1)CC(C(=O)N2CCN(CC2)Cc3ccccc3)NC(=O)c4ccccc4
InChi [?]:
InChI=1/C27H29N3O2/c31-26(24-14-8-3-9-15-24)28-25(20-22-10-4-1-5-11-22)27(32)30-18-16-29(17-19-30)21-23-12-6-2-7-13-23/h1-15,25H,16-21H2,(H,28,31)
InChi Info:
AuxInfo=1/1/N:1,21,30,2,6,20,22,29,31,3,5,19,23,28,32,13,15,12,16,7,17,4,18,27,8,25,9,24,14,11,26,10/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)/rA:32cCCCCCCCCCONCCNCCCCCCCCCNCOCCCCCC/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;d9;s9;s11;s12;s13;s14;s11s15;s14;s17;s18;d19;s20;d21;d18s22;s8;s24;d25;s25;s27;d28;s29;d30;d27s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H29N3O2 |
All Atoms: | 61 |
Heavy Atoms: | 32 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.7853 |
Area: | 655.97 |
Solvation: | -3.6139 |
Coulombic: | -47.4467 |
Bond Count [?]
All: | 35 |
Single: | 24 |
Double: | 11 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 427.538 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 4.07 |
LogP (Chemaxon): | 3.92 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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