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Chemical ID: 6720102
Chemical ID:
6720102
Name [?]:
[1-[(2,3-dimethoxyphenyl)methyl]-3,4,5,6-tetrahydro-2H-pyridin-3-yl]-(1-piperidyl)methanone
SMILES [?]:
COc1cccc(c1OC)C[NH+]2CCCC(C2)C(=O)N3CCCCC3
InChi [?]:
InChI=1/C20H30N2O3/c1-24-18-10-6-8-16(19(18)25-2)14-21-11-7-9-17(15-21)20(23)22-12-4-3-5-13-22/h6,8,10,17H,3-5,7,9,11-15H2,1-2H3/p+1
InChi Info:
AuxInfo=1/1/N:1,10,23,22,24,5,14,6,15,4,13,21,25,11,17,7,16,3,8,18,12,20,19,2,9/E:(4,5)(12,13)/rA:25cCOCCCCCCOCCN+CCCCCCONCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s7;s11;s12;s13;s14;s15;s12s16;s16;d18;s18;s20;s21;s22;s23;s20s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H31N2O3+ |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | -18.4554 |
Area: | 553.074 |
Solvation: | -32.2823 |
Coulombic: | -1.59409 |
Bond Count [?]
All: | 27 |
Single: | 23 |
Double: | 4 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 347.472 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 2.05 |
LogP (Chemaxon): | 1.97 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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