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Chemical ID: 4509761
Chemical ID:
4509761
Name [?]:
N-benzyl-1-[(4-benzyloxyphenyl)methyl]-N-(2-dimethylaminoethyl)piperidine-4-carboxamide
SMILES [?]:
CN(C)CCN(Cc1ccccc1)C(=O)C2CCN(CC2)Cc3ccc(cc3)OCc4ccccc4
InChi [?]:
InChI=1/C31H39N3O2/c1-32(2)21-22-34(24-26-9-5-3-6-10-26)31(35)29-17-19-33(20-18-29)23-27-13-15-30(16-14-27)36-25-28-11-7-4-8-12-28/h3-16,29H,17-25H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,3,11,34,10,12,33,35,9,13,32,36,24,28,25,27,17,21,18,20,4,5,22,7,30,8,23,31,16,26,14,2,19,6,15,29/E:(1,2)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/rA:36nCNCCCNCCCCCCCCOCCCNCCCCCCCCCOCCCCCCC/rB:s1;s2;s2;s4;s5;s6;s7;s8;d9;s10;d11;d8s12;s6;d14;s14;s16;s17;s18;s19;s16s20;s19;s22;s23;d24;s25;d26;d23s27;s26;s29;s30;s31;d32;s33;d34;d31s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C31H39N3O2 |
All Atoms: | 36 |
Heavy Atoms: | 36 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 14.461 |
Area: | 778.498 |
Solvation: | -5.00141 |
Coulombic: | -37.2273 |
Bond Count [?]
All: | 39 |
Single: | 29 |
Double: | 10 |
Rotors: | 12 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 485.66 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 4.81 |
LogP (Chemaxon): | 4.89 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
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