ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 7160943

c1ccc(cc1)N2CC[NH+](CC2)C3CCN(CC3)C(=O)c4ccccc4F

Chemical ID:

7160943

Name [?]:

(2-fluorophenyl)-[4-(4-phenyl-2,3,5,6-tetrahydropyrazin-1-yl)-1-piperidyl]-methanone

SMILES [?]:

c1ccc(cc1)N2CC[NH+](CC2)C3CCN(CC3)C(=O)c4ccccc4F

InChi [?]:

InChI=1/C22H26FN3O/c23-21-9-5-4-8-20(21)22(27)26-12-10-19(11-13-26)25-16-14-24(15-17-25)18-6-2-1-3-7-18/h1-9,19H,10-17H2/p+1

InChi Info:

AuxInfo=1/1/N:1,2,6,23,24,3,5,22,25,14,18,15,17,8,12,9,11,4,13,21,26,19,27,7,10,16,20/E:(2,3)(6,7)(10,11)(12,13)(14,15)(16,17)/rA:27nCCCCCCNCCN+CCCCCNCCCOCCCCCCF/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;s10;s7s11;s10;s13;s14;s15;s16;s13s17;s16;d19;s19;s21;d22;s23;d24;d21s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₂₇FN₃O+
All Atoms:	54
Heavy Atoms:	27
Chiral Atoms:	0

ZAP Information [?]

Total:	-18.9151
Area:	568.557
Solvation:	-33.129
Coulombic:	1.6315

Bond Count [?]

All:	30
Single:	23
Double:	7
Rotors:	4
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	368.468
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	3.94
LogP (Chemaxon):	3.26

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