C18H19N2O2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)RN8F
FormulaC18H19N2O2
IUPAC InChI Key
APCCTDYWHOLQRR-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C18H20N2O2/c21-17(13-15-5-2-1-3-6-15)20-11-8-18(22,9-12-20)16-7-4-10-19-14-16/h1-7,10,14,22H,8-9,11-13H2
IUPAC Name
1-(4-hydroxy-4-pyridin-3-ylpiperidin-1-yl)-2-phenylethanone
Common Name
Canonical SMILES (Daylight)
O=C(N1CCC(CC1)(O)c1cccnc1)Cc1ccccc1
Number of atoms41
Net Charge-1
Forcefieldmultiple
Molecule ID1572454
ChEMBL ID 1306746
Visibility Public
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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
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Current Processing StateCompleted
Total Processing Time1:32:21 (hh:mm:ss)

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