N-(1-Methyl-4-piperidinyl)isonicotinamide | C12H17N3O | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)FLX5
FormulaC12H17N3O
IUPAC InChI Key
WVRQYJDONWSRBJ-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C12H18N3O/c1-15-8-4-11(5-9-15)14-12(16)10-2-6-13-7-3-10/h2,6-7,11H,3-5,8-9H2,1H3,(H,14,16)
IUPAC Name
N-(1-methylpiperidin-4-yl)pyridine-4-carboxamide
Common NameN-(1-Methyl-4-piperidinyl)isonicotinamide
Canonical SMILES (Daylight)
CN1CCC(CC1)NC(=O)C1=CC=[N]=[CH]=C1
Number of atoms33
Net Charge0
Forcefieldmultiple
Molecule ID246855
ChemSpider ID1047603
ChEMBL ID 1524801
Visibility Public
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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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Current Processing StateCompleted
Total Processing Time34 days, 22:59:59 (hh:mm:ss)

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