ChemSpider 2D Image | Methyl 3-{(3S,4R)-1-[2-(allyloxy)benzyl]-4-[4-(2-fluorophenyl)-1-piperazinyl]-3-piperidinyl}propanoate | C29H38FN3O3

Methyl 3-{(3S,4R)-1-[2-(allyloxy)benzyl]-4-[4-(2-fluorophenyl)-1-piperazinyl]-3-piperidinyl}propanoate

  • Molecular FormulaC29H38FN3O3
  • Average mass495.629 Da
  • Monoisotopic mass495.289734 Da
  • ChemSpider ID23040059

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

3-{(3S,4R)-1-[2-(Allyloxy)benzyl]-4-[4-(2-fluorophényl)-1-pipérazinyl]-3-pipéridinyl}propanoate de méthyle [French] [ACD/IUPAC Name]
3-Piperidinepropanoic acid, 4-[4-(2-fluorophenyl)-1-piperazinyl]-1-[[2-(2-propen-1-yloxy)phenyl]methyl]-, methyl ester, (3S,4R)- [ACD/Index Name]
Methyl 3-{(3S,4R)-1-[2-(allyloxy)benzyl]-4-[4-(2-fluorophenyl)-1-piperazinyl]-3-piperidinyl}propanoate [ACD/IUPAC Name]
Methyl-3-{(3S,4R)-1-[2-(allyloxy)benzyl]-4-[4-(2-fluorphenyl)-1-piperazinyl]-3-piperidinyl}propanoat [German] [ACD/IUPAC Name]
methyl 3-{(3S*,4R*)-1-[2-(allyloxy)benzyl]-4-[4-(2-fluorophenyl)-1-piperazinyl]-3-piperidinyl}propanoate

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

Density: 1.1±0.1 g/cm3
Boiling Point: 577.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.4±3.0 kJ/mol
Flash Point: 303.0±30.1 °C
Index of Refraction: 1.560
Molar Refractivity: 139.9±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 5.16
ACD/LogD (pH 5.5): 1.77
ACD/BCF (pH 5.5): 2.08
ACD/KOC (pH 5.5): 6.64
ACD/LogD (pH 7.4): 4.05
ACD/BCF (pH 7.4): 397.30
ACD/KOC (pH 7.4): 1269.02
Polar Surface Area: 45 Å2
Polarizability: 55.5±0.5 10-24cm3
Surface Tension: 44.2±3.0 dyne/cm
Molar Volume: 432.6±3.0 cm3

Click to predict properties on the Chemicalize site


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