ChemSpider 2D Image | (3S,6S)-6-(4-Aminobutyl)-1-(4-biphenylylmethyl)-3-[4-(4-chlorophenoxy)benzyl]-2,5-piperazinedione | C34H34ClN3O3

(3S,6S)-6-(4-Aminobutyl)-1-(4-biphenylylmethyl)-3-[4-(4-chlorophenoxy)benzyl]-2,5-piperazinedione

  • Molecular FormulaC34H34ClN3O3
  • Average mass568.105 Da
  • Monoisotopic mass567.228882 Da
  • ChemSpider ID8252215

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(3S,6S)-6-(4-Aminobutyl)-1-(4-biphenylylmethyl)-3-[4-(4-chlorophenoxy)benzyl]-2,5-piperazinedione [ACD/IUPAC Name]
(3S,6S)-6-(4-Aminobutyl)-1-(4-biphénylylméthyl)-3-[4-(4-chlorophénoxy)benzyl]-2,5-pipérazinedione [French] [ACD/IUPAC Name]
(3S,6S)-6-(4-Aminobutyl)-1-(4-biphenylylmethyl)-3-[4-(4-chlorphenoxy)benzyl]-2,5-piperazindion [German] [ACD/IUPAC Name]
2,5-Piperazinedione, 6-(4-aminobutyl)-1-([1,1'-biphenyl]-4-ylmethyl)-3-[[4-(4-chlorophenoxy)phenyl]methyl]-, (3S,6S)- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 794.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 115.6±3.0 kJ/mol
Flash Point: 434.4±32.9 °C
Index of Refraction: 1.613
Molar Refractivity: 162.0±0.3 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 2
ACD/LogP: 5.71
ACD/LogD (pH 5.5): 2.13
ACD/BCF (pH 5.5): 4.44
ACD/KOC (pH 5.5): 13.36
ACD/LogD (pH 7.4): 2.46
ACD/BCF (pH 7.4): 9.48
ACD/KOC (pH 7.4): 28.51
Polar Surface Area: 85 Å2
Polarizability: 64.2±0.5 10-24cm3
Surface Tension: 50.6±3.0 dyne/cm
Molar Volume: 465.2±3.0 cm3

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