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Chemical ID: 5830123
Chemical ID:
5830123
Name [?]:
1-[(4-benzyloxyphenyl)methyl]-N-(3-dimethylamino-2,2-dimethyl-propyl)-piperidine-4-carboxamide
SMILES [?]:
CC(C)(CNC(=O)C1CCN(CC1)Cc2ccc(cc2)OCc3ccccc3)CN(C)C
InChi [?]:
InChI=1/C27H39N3O2/c1-27(2,21-29(3)4)20-28-26(31)24-14-16-30(17-15-24)18-22-10-12-25(13-11-22)32-19-23-8-6-5-7-9-23/h5-13,24H,14-21H2,1-4H3,(H,28,31)
InChi Info:
AuxInfo=1/1/N:1,3,31,32,26,25,27,24,28,16,20,17,19,9,13,10,12,14,22,4,29,15,23,8,18,6,2,5,30,11,7,21/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)/rA:32nCCCCNCOCCCNCCCCCCCCCOCCCCCCCCNCC/rB:s1;s2;s2;s4;s5;d6;s6;s8;s9;s10;s11;s8s12;s11;s14;s15;d16;s17;d18;d15s19;s18;s21;s22;s23;d24;s25;d26;d23s27;s2;s29;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H39N3O2 |
All Atoms: | 32 |
Heavy Atoms: | 32 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 13.4433 |
Area: | 725.706 |
Solvation: | -4.69934 |
Coulombic: | -40.414 |
Bond Count [?]
All: | 34 |
Single: | 27 |
Double: | 7 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 437.618 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 4.01 |
LogP (Chemaxon): | 4.03 |
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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Chemical Mix | Source | External ID | Descriptor | Value |
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