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Chemical ID: 3947031

c1cc(ccc1NC(=O)N2CCC(CC2)C(=O)NCc3ccc4c(c3)OCO4)Cl

Chemical ID:

3947031

Name [?]:

N'-(benzo[1,3]dioxol-5-ylmethyl)-N-(4-chlorophenyl)-piperidine-1,4-dicarboxamide

SMILES [?]:

c1cc(ccc1NC(=O)N2CCC(CC2)C(=O)NCc3ccc4c(c3)OCO4)Cl

InChi [?]:

InChI=1/C21H22ClN3O4/c22-16-2-4-17(5-3-16)24-21(27)25-9-7-15(8-10-25)20(26)23-12-14-1-6-18-19(11-14)29-13-28-18/h1-6,11,15H,7-10,12-13H2,(H,23,26)(H,24,27)

InChi Info:

AuxInfo=1/1/N:21,2,4,1,5,22,12,14,11,15,25,19,27,20,13,3,6,23,24,16,8,29,18,7,10,17,9,28,26/E:(2,3)(4,5)(7,8)(9,10)/rA:29nCCCCCCNCONCCCCCCONCCCCCCCOCOCl/rB:s1;d2;s3;d4;d1s5;s6;s7;d8;s8;s10;s11;s12;s13;s10s14;s13;d16;s16;s18;s19;s20;d21;s22;d23;d20s24;s24;s26;s23s27;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₂₂ClN₃O₄
All Atoms:	29
Heavy Atoms:	29
Chiral Atoms:	0

ZAP Information [?]

Total:	11.4735
Area:	647.178
Solvation:	-4.7059
Coulombic:	-67.56

Bond Count [?]

All:	32
Single:	24
Double:	8
Rotors:	7
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	415.87
H-Bond Donors:	2
H-Bond Acceptors:	7
XLogP:	2.85
LogP (Chemaxon):	3.01

Name Annotations

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

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