ChemSpider 2D Image | Methyl 3-{(3S,4R)-1-(2-hydroxy-4-methoxybenzyl)-4-[4-(2-methoxyphenyl)-1-piperazinyl]-3-piperidinyl}propanoate | C28H39N3O5

Methyl 3-{(3S,4R)-1-(2-hydroxy-4-methoxybenzyl)-4-[4-(2-methoxyphenyl)-1-piperazinyl]-3-piperidinyl}propanoate

  • Molecular FormulaC28H39N3O5
  • Average mass497.626 Da
  • Monoisotopic mass497.288971 Da
  • ChemSpider ID23046359

  • 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-Hydroxy-4-méthoxybenzyl)-4-[4-(2-méthoxyphényl)-1-pipérazinyl]-3-pipéridinyl}propanoate de méthyle [French] [ACD/IUPAC Name]
3-Piperidinepropanoic acid, 1-[(2-hydroxy-4-methoxyphenyl)methyl]-4-[4-(2-methoxyphenyl)-1-piperazinyl]-, methyl ester, (3S,4R)- [ACD/Index Name]
Methyl 3-{(3S,4R)-1-(2-hydroxy-4-methoxybenzyl)-4-[4-(2-methoxyphenyl)-1-piperazinyl]-3-piperidinyl}propanoate [ACD/IUPAC Name]
Methyl-3-{(3S,4R)-1-(2-hydroxy-4-methoxybenzyl)-4-[4-(2-methoxyphenyl)-1-piperazinyl]-3-piperidinyl}propanoat [German] [ACD/IUPAC Name]
methyl 3-{(3S*,4R*)-1-(2-hydroxy-4-methoxybenzyl)-4-[4-(2-methoxyphenyl)-1-piperazinyl]-3-piperidinyl}propanoate

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

Density: 1.2±0.1 g/cm3
Boiling Point: 625.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 96.0±3.0 kJ/mol
Flash Point: 332.2±31.5 °C
Index of Refraction: 1.574
Molar Refractivity: 139.5±0.3 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 3.39
ACD/LogD (pH 5.5): 0.01
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 2.75
ACD/BCF (pH 7.4): 40.71
ACD/KOC (pH 7.4): 249.07
Polar Surface Area: 75 Å2
Polarizability: 55.3±0.5 10-24cm3
Surface Tension: 47.9±3.0 dyne/cm
Molar Volume: 422.7±3.0 cm3

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