ChemSpider 2D Image | 3,5-Dimethyl-4-{[2-({1-[4-(methylsulfonyl)benzyl]-4-piperidinyl}amino)-4-pyrimidinyl]oxy}benzonitrile | C26H29N5O3S

3,5-Dimethyl-4-{[2-({1-[4-(methylsulfonyl)benzyl]-4-piperidinyl}amino)-4-pyrimidinyl]oxy}benzonitrile

  • Molecular FormulaC26H29N5O3S
  • Average mass491.605 Da
  • Monoisotopic mass491.199097 Da
  • ChemSpider ID25049168

More details:






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

3,5-Dimethyl-4-{[2-({1-[4-(methylsulfonyl)benzyl]-4-piperidinyl}amino)-4-pyrimidinyl]oxy}benzonitril [German] [ACD/IUPAC Name]
3,5-Dimethyl-4-{[2-({1-[4-(methylsulfonyl)benzyl]-4-piperidinyl}amino)-4-pyrimidinyl]oxy}benzonitrile [ACD/IUPAC Name]
3,5-Diméthyl-4-{[2-({1-[4-(méthylsulfonyl)benzyl]-4-pipéridinyl}amino)-4-pyrimidinyl]oxy}benzonitrile [French] [ACD/IUPAC Name]
3,5-dimethyl-4-{[2-({1-[4-(methylsulfonyl)benzyl]piperidin-4-yl}amino)pyrimidin-4-yl]oxy}benzonitrile
Benzonitrile, 3,5-dimethyl-4-[[2-[[1-[[4-(methylsulfonyl)phenyl]methyl]-4-piperidinyl]amino]-4-pyrimidinyl]oxy]- [ACD/Index Name]
DJZ

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 705.0±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 103.1±3.0 kJ/mol
Flash Point: 380.1±35.7 °C
Index of Refraction: 1.644
Molar Refractivity: 134.0±0.4 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.22
ACD/LogD (pH 5.5): 1.97
ACD/BCF (pH 5.5): 7.74
ACD/KOC (pH 5.5): 54.19
ACD/LogD (pH 7.4): 3.37
ACD/BCF (pH 7.4): 196.31
ACD/KOC (pH 7.4): 1374.96
Polar Surface Area: 117 Å2
Polarizability: 53.1±0.5 10-24cm3
Surface Tension: 68.9±5.0 dyne/cm
Molar Volume: 370.1±5.0 cm3

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