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Chemical ID: 4691609

Chemical ID:

4691609

Name [?]:

methyl 3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxo-propanoate

SMILES [?]:

COc1ccc(cc1)N2CCN(CC2)C(=O)CC(=O)OC

InChi [?]:

InChI=1/C15H20N2O4/c1-20-13-5-3-12(4-6-13)16-7-9-17(10-8-16)14(18)11-15(19)21-2/h3-6H,7-11H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,21,5,7,4,8,10,14,11,13,17,6,3,15,18,9,12,16,19,2,20/E:(3,4)(5,6)(7,8)(9,10)/rA:21nCOCCCCCCNCCNCCCOCCOOC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;s10;s11;s12;s9s13;s12;d15;s15;s17;d18;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₅H₂₀N₂O₄
All Atoms:	21
Heavy Atoms:	21
Chiral Atoms:	0

ZAP Information [?]

Total:	6.33977
Area:	493.105
Solvation:	-5.98785
Coulombic:	-44.2918

Bond Count [?]

All:	22
Single:	17
Double:	5
Rotors:	6
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	292.33
H-Bond Donors:	0
H-Bond Acceptors:	6
XLogP:	1.68
LogP (Chemaxon):	1.05

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value