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Chemical ID: 7121409
Chemical ID:
7121409
Name [?]:
3-cyclopentyl-1-[4-(3-pyridylmethyl)-2,3,5,6-tetrahydropyrazin-1-yl]-propan-1-one
SMILES [?]:
c1cc(cnc1)C[NH+]2CCN(CC2)C(=O)CCC3CCCC3
InChi [?]:
InChI=1/C18H27N3O/c22-18(8-7-16-4-1-2-5-16)21-12-10-20(11-13-21)15-17-6-3-9-19-14-17/h3,6,9,14,16H,1-2,4-5,7-8,10-13,15H2/p+1
InChi Info:
AuxInfo=1/1/N:20,21,1,19,22,2,17,16,6,9,13,10,12,4,7,18,3,14,5,8,11,15/E:(1,2)(4,5)(10,11)(12,13)/rA:22nCCCCNCCN+CCNCCCOCCCCCCC/rB:s1;d2;s3;d4;d1s5;s3;s7;s8;s9;s10;s11;s8s12;s11;d14;s14;s16;s17;s18;s19;s20;s18s21;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H28N3O+ |
All Atoms: | 50 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -20.3463 |
Area: | 527.699 |
Solvation: | -33.5388 |
Coulombic: | 11.327 |
Bond Count [?]
All: | 24 |
Single: | 20 |
Double: | 4 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 302.435 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 2.65 |
LogP (Chemaxon): | 1.77 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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