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Chemical ID: 4335902

Chemical ID:

4335902

Name [?]:

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

SMILES [?]:

COc1cccc(c1)C(=O)N2CCN(CC2)Cc3ccc(cc3)F

InChi [?]:

InChI=1/C19H21FN2O2/c1-24-18-4-2-3-16(13-18)19(23)22-11-9-21(10-12-22)14-15-5-7-17(20)8-6-15/h2-8,13H,9-12,14H2,1H3

InChi Info:

AuxInfo=1/0/N:1,5,6,4,19,23,20,22,13,15,12,16,8,17,18,7,21,3,9,24,14,11,10,2/E:(5,6)(7,8)(9,10)(11,12)/rA:24nCOCCCCCCCONCCNCCCCCCCCCF/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;d9;s9;s11;s12;s13;s14;s11s15;s14;s17;s18;d19;s20;d21;d18s22;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₉H₂₁FN₂O₂
All Atoms:	24
Heavy Atoms:	24
Chiral Atoms:	0

ZAP Information [?]

Total:	8.54217
Area:	526.206
Solvation:	-4.61298
Coulombic:	-34.0957

Bond Count [?]

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

Chemical Properties

Molecular Weight:	328.381
H-Bond Donors:	0
H-Bond Acceptors:	4
XLogP:	3.0
LogP (Chemaxon):	2.66

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

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Chemical Mix	Source	External ID	Descriptor	Value