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Chemical ID: 7459314
Chemical ID:
7459314
Name [?]:
1-[1-(benzo[1,3]dioxol-5-ylmethyl)-4-piperidyl]-4-methyl-2,3,5,6-tetrahydropyrazine
SMILES [?]:
C[NH+]1CCN(CC1)C2CCN(CC2)Cc3ccc4c(c3)OCO4
InChi [?]:
InChI=1/C18H27N3O2/c1-19-8-10-21(11-9-19)16-4-6-20(7-5-16)13-15-2-3-17-18(12-15)23-14-22-17/h2-3,12,16H,4-11,13-14H2,1H3/p+1
InChi Info:
AuxInfo=1/1/N:1,16,17,9,13,10,12,3,7,4,6,20,14,22,15,8,18,19,2,11,5,23,21/E:(4,5)(6,7)(8,9)(10,11)/rA:23nCN+CCNCCCCCNCCCCCCCCCOCO/rB:s1;s2;s3;s4;s5;s2s6;s5;s8;s9;s10;s11;s8s12;s11;s14;s15;d16;s17;d18;d15s19;s19;s21;s18s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H28N3O2+ |
All Atoms: | 51 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -21.0342 |
Area: | 516.387 |
Solvation: | -33.9439 |
Coulombic: | 3.20261 |
Bond Count [?]
All: | 26 |
Single: | 23 |
Double: | 3 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 318.434 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 1.57 |
LogP (Chemaxon): | 1.4 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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