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Chemical ID: 4410575

COC(=O)c1ccc(cc1)NC(=O)C2CCN(CC2)C(=O)c3ccc(cc3)Cl

Chemical ID:

4410575

Name [?]:

methyl 4-[[1-(4-chlorobenzoyl)-4-piperidyl]carbonylamino]benzoate

SMILES [?]:

COC(=O)c1ccc(cc1)NC(=O)C2CCN(CC2)C(=O)c3ccc(cc3)Cl

InChi [?]:

InChI=1/C21H21ClN2O4/c1-28-21(27)16-4-8-18(9-5-16)23-19(25)14-10-12-24(13-11-14)20(26)15-2-6-17(22)7-3-15/h2-9,14H,10-13H2,1H3,(H,23,25)

InChi Info:

AuxInfo=1/1/N:1,23,27,6,10,24,26,7,9,15,19,16,18,14,22,5,25,8,12,20,3,28,11,17,13,21,4,2/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/rA:28nCOCOCCCCCCNCOCCCNCCCOCCCCCCCl/rB:s1;s2;d3;s3;s5;d6;s7;d8;d5s9;s8;s11;d12;s12;s14;s15;s16;s17;s14s18;s17;d20;s20;s22;d23;s24;d25;d22s26;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₂₁ClN₂O₄
All Atoms:	28
Heavy Atoms:	28
Chiral Atoms:	0

ZAP Information [?]

Total:	11.6999
Area:	629.588
Solvation:	-4.03976
Coulombic:	-58.0746

Bond Count [?]

All:	30
Single:	21
Double:	9
Rotors:	7
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	400.855
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	3.4
LogP (Chemaxon):	2.85

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

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value