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Chemical ID: 5898854
Chemical ID:
5898854
Name [?]:
N-[4-(4-benzyl-1-piperidyl)-3-pyrrolidin-1-ylcarbonyl-phenyl]cyclohexanecarboxamide
SMILES [?]:
c1ccc(cc1)CC2CCN(CC2)c3ccc(cc3C(=O)N4CCCC4)NC(=O)C5CCCCC5
InChi [?]:
InChI=1/C30H39N3O2/c34-29(25-11-5-2-6-12-25)31-26-13-14-28(27(22-26)30(35)33-17-7-8-18-33)32-19-15-24(16-20-32)21-23-9-3-1-4-10-23/h1,3-4,9-10,13-14,22,24-25H,2,5-8,11-12,15-21H2,(H,31,34)
InChi Info:
AuxInfo=1/1/N:1,33,2,6,32,34,24,25,3,5,31,35,16,15,9,13,23,26,10,12,7,18,4,8,30,17,19,14,28,20,27,11,22,29,21/E:(3,4)(5,6)(7,8)(9,10)(11,12)(15,16)(17,18)(19,20)/rA:35nCCCCCCCCCCNCCCCCCCCCONCCCCNCOCCCCCC/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;s10;s11;s8s12;s11;s14;d15;s16;d17;d14s18;s19;d20;s20;s22;s23;s24;s22s25;s17;s27;d28;s28;s30;s31;s32;s33;s30s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C30H39N3O2 |
All Atoms: | 35 |
Heavy Atoms: | 35 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 14.1141 |
Area: | 731.041 |
Solvation: | -4.16196 |
Coulombic: | -45.1612 |
Bond Count [?]
All: | 39 |
Single: | 31 |
Double: | 8 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 473.65 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 6.27 |
LogP (Chemaxon): | 5.65 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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