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Chemical ID: 4399110
Chemical ID:
4399110
Name [?]:
[4-(2-fluorophenyl)piperazin-1-yl]-[4-(morpholinomethyl)phenyl]-methanone
SMILES [?]:
c1ccc(c(c1)N2CCN(CC2)C(=O)c3ccc(cc3)CN4CCOCC4)F
InChi [?]:
InChI=1/C22H26FN3O2/c23-20-3-1-2-4-21(20)25-9-11-26(12-10-25)22(27)19-7-5-18(6-8-19)17-24-13-15-28-16-14-24/h1-8H,9-17H2
InChi Info:
AuxInfo=1/0/N:2,1,3,6,17,19,16,20,8,12,9,11,23,27,24,26,21,18,15,4,5,13,28,22,7,10,14,25/E:(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/rA:28nCCCCCCNCCNCCCOCCCCCCCNCCOCCF/rB:s1;d2;s3;d4;d1s5;s5;s7;s8;s9;s10;s7s11;s10;d13;s13;s15;d16;s17;d18;d15s19;s18;s21;s22;s23;s24;s25;s22s26;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H26FN3O2 |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.34918 |
Area: | 592.36 |
Solvation: | -5.45982 |
Coulombic: | -42.0477 |
Bond Count [?]
All: | 31 |
Single: | 24 |
Double: | 7 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 383.459 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 2.89 |
LogP (Chemaxon): | 2.83 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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