ChemSpider 2D Image | 2-{(3R,4S)-3-[(5-{[Benzyl(methyl)amino]methyl}-1,2-oxazol-3-yl)methyl]-4-piperidinyl}-1-(4-benzyl-1-piperazinyl)ethanone | C31H41N5O2

2-{(3R,4S)-3-[(5-{[Benzyl(methyl)amino]methyl}-1,2-oxazol-3-yl)methyl]-4-piperidinyl}-1-(4-benzyl-1-piperazinyl)ethanone

  • Molecular FormulaC31H41N5O2
  • Average mass515.690 Da
  • Monoisotopic mass515.326050 Da
  • ChemSpider ID21384918

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

2-{(3R,4S)-3-[(5-{[Benzyl(methyl)amino]methyl}-1,2-oxazol-3-yl)methyl]-4-piperidinyl}-1-(4-benzyl-1-piperazinyl)ethanon [German] [ACD/IUPAC Name]
2-{(3R,4S)-3-[(5-{[Benzyl(methyl)amino]methyl}-1,2-oxazol-3-yl)methyl]-4-piperidinyl}-1-(4-benzyl-1-piperazinyl)ethanone [ACD/IUPAC Name]
2-{(3R,4S)-3-[(5-{[Benzyl(méthyl)amino]méthyl}-1,2-oxazol-3-yl)méthyl]-4-pipéridinyl}-1-(4-benzyl-1-pipérazinyl)éthanone [French] [ACD/IUPAC Name]
Ethanone, 2-[(3R,4S)-3-[[5-[[methyl(phenylmethyl)amino]methyl]-3-isoxazolyl]methyl]-4-piperidinyl]-1-[4-(phenylmethyl)-1-piperazinyl]- [ACD/Index Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 663.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 97.6±3.0 kJ/mol
Flash Point: 354.9±31.5 °C
Index of Refraction: 1.585
Molar Refractivity: 150.3±0.3 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 3.16
ACD/LogD (pH 5.5): -1.11
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): 3.51
Polar Surface Area: 65 Å2
Polarizability: 59.6±0.5 10-24cm3
Surface Tension: 49.8±3.0 dyne/cm
Molar Volume: 448.2±3.0 cm3

Click to predict properties on the Chemicalize site


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