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Chemical ID: 4192011

Chemical ID:

4192011

Name [?]:

[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-(3-pyridyl)methanone

SMILES [?]:

COc1ccc(cc1)CN2CCN(CC2)C(=O)c3cccnc3

InChi [?]:

InChI=1/C18H21N3O2/c1-23-17-6-4-15(5-7-17)14-20-9-11-21(12-10-20)18(22)16-3-2-8-19-13-16/h2-8,13H,9-12,14H2,1H3

InChi Info:

AuxInfo=1/0/N:1,20,19,5,7,4,8,21,11,15,12,14,23,9,6,18,3,16,22,10,13,17,2/E:(4,5)(6,7)(9,10)(11,12)/rA:23nCOCCCCCCCNCCNCCCOCCCCNC/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:	C₁₈H₂₁N₃O₂
All Atoms:	23
Heavy Atoms:	23
Chiral Atoms:	0

ZAP Information [?]

Total:	8.69406
Area:	518.976
Solvation:	-4.28034
Coulombic:	-34.1058

Bond Count [?]

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

Chemical Properties

Molecular Weight:	311.378
H-Bond Donors:	0
H-Bond Acceptors:	4
XLogP:	1.59
LogP (Chemaxon):	1.2

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value