ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 4241980

Chemical ID:

4241980

Name [?]:

[4-(4-methoxyphenyl)piperazin-1-yl]-(m-tolyl)methanone

SMILES [?]:

Cc1cccc(c1)C(=O)N2CCN(CC2)c3ccc(cc3)OC

InChi [?]:

InChI=1/C19H22N2O2/c1-15-4-3-5-16(14-15)19(22)21-12-10-20(11-13-21)17-6-8-18(23-2)9-7-17/h3-9,14H,10-13H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,23,4,3,5,17,21,18,20,12,14,11,15,7,2,6,16,19,8,13,10,9,22/E:(6,7)(8,9)(10,11)(12,13)/rA:23nCCCCCCCCONCCNCCCCCCCCOC/rB:s1;s2;d3;s4;d5;d2s6;s6;d8;s8;s10;s11;s12;s13;s10s14;s13;s16;d17;s18;d19;d16s20;s19;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₉H₂₂N₂O₂
All Atoms:	23
Heavy Atoms:	23
Chiral Atoms:	0

ZAP Information [?]

Total:	9.18116
Area:	517.553
Solvation:	-3.75767
Coulombic:	-32.0091

Bond Count [?]

All:	25
Single:	18
Double:	7
Rotors:	4
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	310.39
H-Bond Donors:	0
H-Bond Acceptors:	4
XLogP:	3.73
LogP (Chemaxon):	3.36

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