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Chemical ID: 4509759
Chemical ID:
4509759
Name [?]:
N-benzyl-N-ethyl-1-[(2-hydroxy-3-methoxy-phenyl)methyl]piperidine-4-carboxamide
SMILES [?]:
CCN(Cc1ccccc1)C(=O)C2CCN(CC2)Cc3cccc(c3O)OC
InChi [?]:
InChI=1/C23H30N2O3/c1-3-25(16-18-8-5-4-6-9-18)23(27)19-12-14-24(15-13-19)17-20-10-7-11-21(28-2)22(20)26/h4-11,19,26H,3,12-17H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,28,2,8,7,9,22,6,10,21,23,14,18,15,17,4,19,5,13,20,24,25,11,16,3,26,12,27/E:(5,6)(8,9)(12,13)(14,15)/rA:28nCCNCCCCCCCCOCCCNCCCCCCCCCOOC/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s3;d11;s11;s13;s14;s15;s16;s13s17;s16;s19;s20;d21;s22;d23;d20s24;s25;s24;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H30N2O3 |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.0868 |
Area: | 615.514 |
Solvation: | -5.30101 |
Coulombic: | -46.0589 |
Bond Count [?]
All: | 30 |
Single: | 23 |
Double: | 7 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 382.496 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 3.26 |
LogP (Chemaxon): | 3.2 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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