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Chemical ID: 4400778

Chemical ID:

4400778

Name [?]:

1-(4-fluorophenyl)-4-(4-phenylpiperazin-1-yl)-butan-1-one

SMILES [?]:

c1ccc(cc1)N2CCN(CC2)CCCC(=O)c3ccc(cc3)F

InChi [?]:

InChI=1/C20H23FN2O/c21-18-10-8-17(9-11-18)20(24)7-4-12-22-13-15-23(16-14-22)19-5-2-1-3-6-19/h1-3,5-6,8-11H,4,7,12-16H2

InChi Info:

AuxInfo=1/0/N:1,2,6,14,3,5,15,19,23,20,22,13,9,11,8,12,18,21,4,16,24,10,7,17/E:(2,3)(5,6)(8,9)(10,11)(13,14)(15,16)/rA:24nCCCCCCNCCNCCCCCCOCCCCCCF/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;s10;s7s11;s10;s13;s14;s15;d16;s16;s18;d19;s20;d21;d18s22;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₀H₂₃FN₂O
All Atoms:	24
Heavy Atoms:	24
Chiral Atoms:	0

ZAP Information [?]

Total:	9.63983
Area:	549.769
Solvation:	-4.10439
Coulombic:	-23.9844

Bond Count [?]

All:	26
Single:	19
Double:	7
Rotors:	6
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	326.408
H-Bond Donors:	0
H-Bond Acceptors:	3
XLogP:	3.87
LogP (Chemaxon):	3.75

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