ChemSpider 2D Image | 1-[9-(3-Pyridinylmethyl)-12-{[4-(2-pyrimidinyl)-1-piperazinyl]carbonyl}-3,4,5,6,7,8,9,10-octahydro-1,9-benzodiazacyclododecin-1(2H)-yl]ethanone | C31H39N7O2

1-[9-(3-Pyridinylmethyl)-12-{[4-(2-pyrimidinyl)-1-piperazinyl]carbonyl}-3,4,5,6,7,8,9,10-octahydro-1,9-benzodiazacyclododecin-1(2H)-yl]ethanone

  • Molecular FormulaC31H39N7O2
  • Average mass541.687 Da
  • Monoisotopic mass541.316528 Da
  • ChemSpider ID77201836

More details:

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

1-[9-(3-Pyridinylmethyl)-12-{[4-(2-pyrimidinyl)-1-piperazinyl]carbonyl}-3,4,5,6,7,8,9,10-octahydro-1,9-benzodiazacyclododecin-1(2H)-yl]ethanon [German] [ACD/IUPAC Name]
1-[9-(3-Pyridinylmethyl)-12-{[4-(2-pyrimidinyl)-1-piperazinyl]carbonyl}-3,4,5,6,7,8,9,10-octahydro-1,9-benzodiazacyclododecin-1(2H)-yl]ethanone [ACD/IUPAC Name]
1-[9-(3-Pyridinylméthyl)-12-{[4-(2-pyrimidinyl)-1-pipérazinyl]carbonyl}-3,4,5,6,7,8,9,10-octahydro-1,9-benzodiazacyclododécin-1(2H)-yl]éthanone [French] [ACD/IUPAC Name]
Ethanone, 1-[3,4,5,6,7,8,9,10-octahydro-9-(3-pyridinylmethyl)-12-[[4-(2-pyrimidinyl)-1-piperazinyl]carbonyl]-1,9-benzodiazacyclododecin-1(2H)-yl]- [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: 811.1±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization: 117.9±3.0 kJ/mol
Flash Point: 444.3±37.1 °C
Index of Refraction: 1.596
Molar Refractivity: 154.7±0.3 cm3
#H bond acceptors: 9
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 2.38
ACD/LogD (pH 5.5): 1.15
ACD/BCF (pH 5.5): 1.63
ACD/KOC (pH 5.5): 15.36
ACD/LogD (pH 7.4): 2.73
ACD/BCF (pH 7.4): 61.88
ACD/KOC (pH 7.4): 581.53
Polar Surface Area: 86 Å2
Polarizability: 61.3±0.5 10-24cm3
Surface Tension: 54.1±3.0 dyne/cm
Molar Volume: 454.4±3.0 cm3

Click to predict properties on the Chemicalize site


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