ChemSpider 2D Image | N-[(2S,3R)-4-{[2-(1-Benzyl-4-piperidinyl)ethyl]amino}-3-hydroxy-1-phenyl-2-butanyl]-N'-[(1R)-1-phenylethyl]isophthalamide | C40H48N4O3

N-[(2S,3R)-4-{[2-(1-Benzyl-4-piperidinyl)ethyl]amino}-3-hydroxy-1-phenyl-2-butanyl]-N'-[(1R)-1-phenylethyl]isophthalamide

  • Molecular FormulaC40H48N4O3
  • Average mass632.834 Da
  • Monoisotopic mass632.372620 Da
  • ChemSpider ID24689249

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

1,3-Benzenedicarboxamide, N1-[(1S,2R)-2-hydroxy-1-(phenylmethyl)-3-[[2-[1-(phenylmethyl)-4-piperidinyl]ethyl]amino]propyl]-N3-[(1R)-1-phenylethyl]- [ACD/Index Name]
N-[(2S,3R)-4-{[2-(1-Benzyl-4-pipéridinyl)éthyl]amino}-3-hydroxy-1-phényl-2-butanyl]-N'-[(1R)-1-phényléthyl]isophtalamide [French] [ACD/IUPAC Name]
N-[(2S,3R)-4-{[2-(1-Benzyl-4-piperidinyl)ethyl]amino}-3-hydroxy-1-phenyl-2-butanyl]-N'-[(1R)-1-phenylethyl]isophthalamid [German] [ACD/IUPAC Name]
N-[(2S,3R)-4-{[2-(1-Benzyl-4-piperidinyl)ethyl]amino}-3-hydroxy-1-phenyl-2-butanyl]-N'-[(1R)-1-phenylethyl]isophthalamide [ACD/IUPAC Name]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL456748/

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

Density: 1.1±0.1 g/cm3
Boiling Point: 862.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 131.3±3.0 kJ/mol
Flash Point: 475.3±34.3 °C
Index of Refraction: 1.603
Molar Refractivity: 189.1±0.3 cm3
#H bond acceptors: 7
#H bond donors: 4
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 2
ACD/LogP: 6.13
ACD/LogD (pH 5.5): 1.82
ACD/BCF (pH 5.5): 1.49
ACD/KOC (pH 5.5): 3.17
ACD/LogD (pH 7.4): 2.70
ACD/BCF (pH 7.4): 11.25
ACD/KOC (pH 7.4): 23.96
Polar Surface Area: 94 Å2
Polarizability: 75.0±0.5 10-24cm3
Surface Tension: 50.3±3.0 dyne/cm
Molar Volume: 550.2±3.0 cm3

Click to predict properties on the Chemicalize site


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