ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 4227107

Chemical ID:

4227107

Name [?]:

[4-[(4-ethylphenyl)methyl]piperazin-1-yl]-(4-pyridyl)methanone

SMILES [?]:

CCc1ccc(cc1)CN2CCN(CC2)C(=O)c3ccncc3

InChi [?]:

InChI=1/C19H23N3O/c1-2-16-3-5-17(6-4-16)15-21-11-13-22(14-12-21)19(23)18-7-9-20-10-8-18/h3-10H,2,11-15H2,1H3

InChi Info:

AuxInfo=1/0/N:1,2,4,8,5,7,19,23,20,22,11,15,12,14,9,3,6,18,16,21,10,13,17/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/rA:23nCCCCCCCCCNCCNCCCOCCCNCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;s10;s11;s12;s13;s10s14;s13;d16;s16;s18;d19;s20;d21;d18s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₉H₂₃N₃O
All Atoms:	23
Heavy Atoms:	23
Chiral Atoms:	0

ZAP Information [?]

Total:	10.2195
Area:	530.071
Solvation:	-3.03222
Coulombic:	-27.5966

Bond Count [?]

All:	25
Single:	18
Double:	7
Rotors:	5
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	309.406
H-Bond Donors:	0
H-Bond Acceptors:	3
XLogP:	2.57
LogP (Chemaxon):	2.32

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