1-Methylpiperidine | C6H13N | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)A45P
FormulaC6H13N
IUPAC InChI Key
PAMIQIKDUOTOBW-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C6H13N/c1-7-5-3-2-4-6-7/h2-6H2,1H3
IUPAC Name
1-Methylpiperidine
Common Name1-Methylpiperidine
Canonical SMILES (Daylight)
CN1CCCCC1
Number of atoms20
Net Charge0
Forcefieldmultiple
Molecule ID925190
ChemSpider ID11788
ChEMBL ID 281417
Visibility Public
Molecule Tags amine III ATB3.0 validation Boulanger et al. cycloalkane Dodda et al. Gerber Mobley et al.

Format

Molecular Dynamics (MD) Files

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NMR Parameters

1H NMR Spectrum

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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
Non-Bonded Interactions Bonds Rule Based:

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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time2:10:30 (hh:mm:ss)

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