6-Chloro-2-(1-piperidinylmethyl)imidazo[1,2-a]pyridine | C13H16ClN3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)VH0U
FormulaC13H16ClN3
IUPAC InChI Key
HQLXHSCDWPIAAY-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C13H17ClN3/c14-11-4-5-13-15-12(10-17(13)8-11)9-16-6-2-1-3-7-16/h4-5,8H,1-3,6-7,9-10H2
IUPAC Name
6-chloro-2-(piperidin-1-ylmethyl)imidazo[1,2-a]pyridine
Common Name6-Chloro-2-(1-piperidinylmethyl)imidazo[1,2-a]pyridine
Canonical SMILES (Daylight)
Clc1ccc2=[N]=[C](=Cn2c1)CN1CCCCC1
Number of atoms33
Net Charge0
Forcefieldmultiple
Molecule ID249367
ChemSpider ID2270261
ChEMBL ID 1625327
Visibility Public
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Format

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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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Processing Information

QM Processing Stage

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Processing Stage Template Semi-Empirical QM (QM0) DFT QM (QM1) DFT Hessian QM (QM2)
Calculation None Energy Minization Energy Minization Hessian
Level of Theory None Semi-Empirical / SCF DFT (B3LYP/6-31G*) DFT (B3LYP/6-31G*)
Default Size Limit (Atoms) 2000 500 50 40
Content of MD Topology
Charges Derived From None MOPAC Merz-Singh-Kollman Merz-Singh-Kollman
Geometry  User Provided Optimized Optimized Optimized
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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time18:20:38 (hh:mm:ss)

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