C19H19ClN2O2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)CEDR
FormulaC19H19ClN2O2
IUPAC InChI Key
VYFXNYABMDXOOD-HNNXBMFYSA-N
IUPAC InChI
InChI=1S/C19H19ClN2O2/c20-16-10-8-14(9-11-16)19(24)22-12-4-5-15(13-22)18(23)21-17-6-2-1-3-7-17/h1-3,6-11,15H,4-5,12-13H2,(H,21,23)/t15-/m0/s1
IUPAC Name
(3S)-1-(4-chlorobenzoyl)-N-phenylpiperidine-3-carboxamide
Common Name
Canonical SMILES (Daylight)
Clc1ccc(cc1)C(=O)N1CCC[C@@H](C1)C(=O)Nc1ccccc1
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1734308
ChEMBL ID 1702745
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
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 Hessian Based:

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Current Processing StateCompleted
Total Processing Time3:12:06 (hh:mm:ss)

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