ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 7161216

c1ccc(cc1)C[NH+]2CC[NH+](CC2)C3CC[NH+](CC3)Cc4ccc(cc4)F

Chemical ID:

7161216

Name [?]:

1-benzyl-4-[1-[(4-fluorophenyl)methyl]-3,4,5,6-tetrahydro-2H-pyridin-4-yl]-2,3,5,6-tetrahydropyrazine

SMILES [?]:

c1ccc(cc1)C[NH+]2CC[NH+](CC2)C3CC[NH+](CC3)Cc4ccc(cc4)F

InChi [?]:

InChI=1/C23H30FN3/c24-22-8-6-21(7-9-22)19-25-12-10-23(11-13-25)27-16-14-26(15-17-27)18-20-4-2-1-3-5-20/h1-9,23H,10-19H2/p+3

InChi Info:

AuxInfo=1/1/N:1,2,6,3,5,22,26,23,25,15,19,16,18,9,13,10,12,7,20,4,21,24,14,27,17,8,11/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)/rA:27nCCCCCCCN+CCN+CCCCCN+CCCCCCCCCF/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;s10;s11;s8s12;s11;s14;s15;s16;s17;s14s18;s17;s20;s21;d22;s23;d24;d21s25;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₃₃FN₃₊₃
All Atoms:	60
Heavy Atoms:	27
Chiral Atoms:	0

ZAP Information [?]

Total:	-179.065
Area:	590.026
Solvation:	-193.815
Coulombic:	200.646

Bond Count [?]

All:	30
Single:	24
Double:	6
Rotors:	5
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	370.527
H-Bond Donors:	3
H-Bond Acceptors:	3
XLogP:	3.68
LogP (Chemaxon):	3.63

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