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Chemical ID: 4399110

c1ccc(c(c1)N2CCN(CC2)C(=O)c3ccc(cc3)CN4CCOCC4)F

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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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value