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Chemical ID: 4511221

c1ccc(cc1)Oc2cccc(c2)CN3CCN(CC3)C(=O)c4ccccc4F

Chemical ID:

4511221

Name [?]:

(2-fluorophenyl)-[4-[(3-phenoxyphenyl)methyl]piperazin-1-yl]-methanone

SMILES [?]:

c1ccc(cc1)Oc2cccc(c2)CN3CCN(CC3)C(=O)c4ccccc4F

InChi [?]:

InChI=1/C24H23FN2O2/c25-23-12-5-4-11-22(23)24(28)27-15-13-26(14-16-27)18-19-7-6-10-21(17-19)29-20-8-2-1-3-9-20/h1-12,17H,13-16,18H2

InChi Info:

AuxInfo=1/0/N:1,2,6,25,26,10,11,3,5,9,24,27,16,20,17,19,13,14,12,4,8,23,28,21,29,15,18,22,7/E:(2,3)(8,9)(13,14)(15,16)/rA:29nCCCCCCOCCCCCCCNCCNCCCOCCCCCCF/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;d9;s10;d11;d8s12;s12;s14;s15;s16;s17;s18;s15s19;s18;d21;s21;s23;d24;s25;d26;d23s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₂₃FN₂O₂
All Atoms:	29
Heavy Atoms:	29
Chiral Atoms:	0

ZAP Information [?]

Total:	10.5311
Area:	606.68
Solvation:	-4.63591
Coulombic:	-35.7554

Bond Count [?]

All:	32
Single:	22
Double:	10
Rotors:	6
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	390.45
H-Bond Donors:	0
H-Bond Acceptors:	4
XLogP:	4.56
LogP (Chemaxon):	4.34

Name Annotations

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

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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

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