4-Pentylpiperidine | C10H21N | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)X1VH
FormulaC10H21N
IUPAC InChI Key
DYRMDAAWELEIMQ-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C10H21N/c1-2-3-4-5-10-6-8-11-9-7-10/h10-11H,2-9H2,1H3
IUPAC Name
4-pentylpiperidine
Common Name4-Pentylpiperidine
Canonical SMILES (Daylight)
CCCCCC1CCNCC1
Number of atoms32
Net Charge0
Forcefieldmultiple
Molecule ID39029
ChemSpider ID360137
ChEMBL ID 1865571
Visibility Public
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NMR Parameters

1H NMR Spectrum

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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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Current Processing StateCompleted
Total Processing Time11:02:11 (hh:mm:ss)

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