Chemical ID: 4407108

COc1ccc(cc1OC)NC(=O)C2CCN(CC2)C(=O)c3ccccc3Cl
Chemical ID:
4407108
Name [?]:
1-(2-chlorobenzoyl)-N-(3,4-dimethoxyphenyl)-piperidine-4-carboxamide
SMILES [?]:
COc1ccc(cc1OC)NC(=O)C2CCN(CC2)C(=O)c3ccccc3Cl
InChi [?]:
InChI=1/C21H23ClN2O4/c1-27-18-8-7-15(13-19(18)28-2)23-20(25)14-9-11-24(12-10-14)21(26)16-5-3-4-6-17(16)22/h3-8,13-14H,9-12H2,1-2H3,(H,23,25)
InChi Info:
AuxInfo=1/1/N:1,10,24,25,23,26,5,4,15,19,16,18,7,14,6,22,27,3,8,12,20,28,11,17,13,21,2,9/E:(9,10)(11,12)/rA:28nCOCCCCCCOCNCOCCCNCCCOCCCCCCCl/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s6;s11;d12;s12;s14;s15;s16;s17;s14s18;s17;d20;s20;s22;d23;s24;d25;d22s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C21H23ClN2O4
All Atoms:28
Heavy Atoms:28
Chiral Atoms:0
ZAP Information [?]
Total:8.47741
Area:611.655
Solvation:-6.81395
Coulombic:-51.2079
Bond Count [?]
All:30
Single:22
Double:8
Rotors:7
Chiral:0
Rigid Segments:7
Chemical Properties
Molecular Weight:402.871
H-Bond Donors:1
H-Bond Acceptors:6
XLogP:3.03
LogP (Chemaxon):2.8

Name Annotations

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

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

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

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

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

Chemical MixSourceExternal IDDescriptorValue