ChemSpider 2D Image | N-{(3R,4R)-1-[2-(4-Isothiocyanatophenyl)ethyl]-3-methyl-4-piperidinyl}-N-phenylpropanamide | C24H29N3OS

N-{(3R,4R)-1-[2-(4-Isothiocyanatophenyl)ethyl]-3-methyl-4-piperidinyl}-N-phenylpropanamide

  • Molecular FormulaC24H29N3OS
  • Average mass407.572 Da
  • Monoisotopic mass407.203125 Da
  • ChemSpider ID23111701

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

N-{(3R,4R)-1-[2-(4-Isothiocyanatophenyl)ethyl]-3-methyl-4-piperidinyl}-N-phenylpropanamid [German] [ACD/IUPAC Name]
N-{(3R,4R)-1-[2-(4-Isothiocyanatophenyl)ethyl]-3-methyl-4-piperidinyl}-N-phenylpropanamide [ACD/IUPAC Name]
N-{(3R,4R)-1-[2-(4-Isothiocyanatophényl)éthyl]-3-méthyl-4-pipéridinyl}-N-phénylpropanamide [French] [ACD/IUPAC Name]
Propanamide, N-[(3R,4R)-1-[2-(4-isothiocyanatophenyl)ethyl]-3-methyl-4-piperidinyl]-N-phenyl- [ACD/Index Name]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL273222/
N-[(3R,4R)-1-[2-(4-isothiocyanatophenyl)ethyl]-3-methylpiperidin-4-yl]-N-phenylpropanamide
N-{(3R,4R)-1-[2-(4-isothiocyanatophenyl)ethyl]-3-methylpiperidin-4-yl}-N-phenylpropanamide
N-{1-[2-(4-Isothiocyanato-phenyl)-ethyl]-3-methyl-piperidin-4-yl}-N-phenyl-propionamide

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 546.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.5±3.0 kJ/mol
Flash Point: 284.0±30.1 °C
Index of Refraction: 1.599
Molar Refractivity: 124.3±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.40
ACD/LogD (pH 5.5): 2.77
ACD/BCF (pH 5.5): 18.40
ACD/KOC (pH 5.5): 52.79
ACD/LogD (pH 7.4): 4.47
ACD/BCF (pH 7.4): 911.40
ACD/KOC (pH 7.4): 2614.31
Polar Surface Area: 68 Å2
Polarizability: 49.3±0.5 10-24cm3
Surface Tension: 41.7±7.0 dyne/cm
Molar Volume: 363.7±7.0 cm3

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