ChemSpider 2D Image | (2R)-2-{(2R,5S)-5-[(2R)-2-{4-[(4-Phenoxyphenyl)ethynyl]-1H-1,2,3-triazol-1-yl}propyl]tetrahydro-2-furanyl}-1-[4-(tetrahydro-2-furanylmethyl)-1-piperazinyl]-1-propanone | C35H43N5O4

(2R)-2-{(2R,5S)-5-[(2R)-2-{4-[(4-Phenoxyphenyl)ethynyl]-1H-1,2,3-triazol-1-yl}propyl]tetrahydro-2-furanyl}-1-[4-(tetrahydro-2-furanylmethyl)-1-piperazinyl]-1-propanone

  • Molecular FormulaC35H43N5O4
  • Average mass597.747 Da
  • Monoisotopic mass597.331482 Da
  • ChemSpider ID23341489

  • defined stereocentres - 4 of 5 defined stereocentres

More details:

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

(2R)-2-{(2R,5S)-5-[(2R)-2-{4-[(4-Phenoxyphenyl)ethinyl]-1H-1,2,3-triazol-1-yl}propyl]tetrahydro-2-furanyl}-1-[4-(tetrahydro-2-furanylmethyl)-1-piperazinyl]-1-propanon [German] [ACD/IUPAC Name]
(2R)-2-{(2R,5S)-5-[(2R)-2-{4-[(4-Phenoxyphenyl)ethynyl]-1H-1,2,3-triazol-1-yl}propyl]tetrahydro-2-furanyl}-1-[4-(tetrahydro-2-furanylmethyl)-1-piperazinyl]-1-propanone [ACD/IUPAC Name]
(2R)-2-{(2R,5S)-5-[(2R)-2-{4-[(4-Phénoxyphényl)éthynyl]-1H-1,2,3-triazol-1-yl}propyl]tétrahydro-2-furanyl}-1-[4-(tétrahydro-2-furanylméthyl)-1-pipérazinyl]-1-propanone [French] [ACD/IUPAC Name]
1-Propanone, 1-[4-[(tetrahydro-2-furanyl)methyl]-1-piperazinyl]-2-[(2R,5S)-tetrahydro-5-[(2R)-2-[4-[2-(4-phenoxyphenyl)ethynyl]-1H-1,2,3-triazol-1-yl]propyl]-2-furanyl]-, (2R)- [ACD/Index Name]
(2R)-2-{(2R,5S)-5-[(2R)-2-{4-[(4-phenoxyphenyl)ethynyl]-1H-1,2,3-triazol-1-yl}propyl]tetrahydrofuran-2-yl}-1-[4-(tetrahydrofuran-2-ylmethyl)piperazin-1-yl]propan-1-one
(R)-2-((2R,5S)-5-((R)-2-(4-(2-(4-phenoxyphenyl)ethynyl)-1H-1,2,3-triazol-1-yl)propyl)-tetrahydrofuran-2-yl)-1-(4-((tetrahydrofuran-2-yl)methyl)piperazin-1-yl)propan-1-one

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

Density: 1.2±0.1 g/cm3
Boiling Point: 757.2±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 110.3±3.0 kJ/mol
Flash Point: 411.7±35.7 °C
Index of Refraction: 1.631
Molar Refractivity: 171.2±0.5 cm3
#H bond acceptors: 9
#H bond donors: 0
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 4.53
ACD/LogD (pH 5.5): 4.24
ACD/BCF (pH 5.5): 753.05
ACD/KOC (pH 5.5): 2893.97
ACD/LogD (pH 7.4): 4.72
ACD/BCF (pH 7.4): 2268.68
ACD/KOC (pH 7.4): 8718.55
Polar Surface Area: 82 Å2
Polarizability: 67.9±0.5 10-24cm3
Surface Tension: 48.3±7.0 dyne/cm
Molar Volume: 480.6±7.0 cm3

Click to predict properties on the Chemicalize site


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