ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 5346009

Chemical ID:

5346009

Name [?]:

[1-[(3-bromophenyl)methyl]-3-piperidyl]-(4-methylpiperazin-1-yl)-methanone

SMILES [?]:

CN1CCN(CC1)C(=O)C2CCCN(C2)Cc3cccc(c3)Br

InChi [?]:

InChI=1/C18H26BrN3O/c1-20-8-10-22(11-9-20)18(23)16-5-3-7-21(14-16)13-15-4-2-6-17(19)12-15/h2,4,6,12,16H,3,5,7-11,13-14H2,1H3

InChi Info:

AuxInfo=1/0/N:1,19,12,18,11,20,13,3,7,4,6,22,16,15,17,10,21,8,23,2,14,5,9/E:(8,9)(10,11)/rA:23cCNCCNCCCOCCCCNCCCCCCCCBr/rB:s1;s2;s3;s4;s5;s2s6;s5;d8;s8;s10;s11;s12;s13;s10s14;s14;s16;s17;d18;s19;d20;d17s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₈H₂₆BrN₃O
All Atoms:	23
Heavy Atoms:	23
Chiral Atoms:	2

ZAP Information [?]

Total:	10.6077
Area:	540.028
Solvation:	-2.893
Coulombic:	-26.5581

Bond Count [?]

All:	25
Single:	21
Double:	4
Rotors:	4
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	380.323
H-Bond Donors:	0
H-Bond Acceptors:	4
XLogP:	2.06
LogP (Chemaxon):	2.35

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