ChemSpider 2D Image | 3-(4-Fluorophenyl)-1-[(3R,4R)-3-(hydroxymethyl)-4-{[4-(hydroxymethyl)-1-piperidinyl]methyl}-1-pyrrolidinyl]-1-propanone | C21H31FN2O3

3-(4-Fluorophenyl)-1-[(3R,4R)-3-(hydroxymethyl)-4-{[4-(hydroxymethyl)-1-piperidinyl]methyl}-1-pyrrolidinyl]-1-propanone

  • Molecular FormulaC21H31FN2O3
  • Average mass378.481 Da
  • Monoisotopic mass378.231873 Da
  • ChemSpider ID29474937

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

1-Propanone, 3-(4-fluorophenyl)-1-[(3R,4R)-3-(hydroxymethyl)-4-[[4-(hydroxymethyl)-1-piperidinyl]methyl]-1-pyrrolidinyl]- [ACD/Index Name]
3-(4-Fluorophenyl)-1-[(3R,4R)-3-(hydroxymethyl)-4-{[4-(hydroxymethyl)-1-piperidinyl]methyl}-1-pyrrolidinyl]-1-propanone [ACD/IUPAC Name]
3-(4-Fluorophényl)-1-[(3R,4R)-3-(hydroxyméthyl)-4-{[4-(hydroxyméthyl)-1-pipéridinyl]méthyl}-1-pyrrolidinyl]-1-propanone [French] [ACD/IUPAC Name]
3-(4-Fluorphenyl)-1-[(3R,4R)-3-(hydroxymethyl)-4-{[4-(hydroxymethyl)-1-piperidinyl]methyl}-1-pyrrolidinyl]-1-propanon [German] [ACD/IUPAC Name]
((3R*,4R*)-1-[3-(4-fluorophenyl)propanoyl]-4-{[4-(hydroxymethyl)piperidin-1-yl]methyl}pyrrolidin-3-yl)methanol

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

Density: 1.2±0.1 g/cm3
Boiling Point: 568.7±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 89.8±3.0 kJ/mol
Flash Point: 297.8±24.6 °C
Index of Refraction: 1.550
Molar Refractivity: 102.1±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 1.05
ACD/LogD (pH 5.5): -1.70
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.64
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.32
Polar Surface Area: 64 Å2
Polarizability: 40.5±0.5 10-24cm3
Surface Tension: 46.8±3.0 dyne/cm
Molar Volume: 320.7±3.0 cm3

Click to predict properties on the Chemicalize site


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