ChemSpider 2D Image | 1-[1-Acetyl-5-(tetrahydro-2H-pyran-4-yl)-1,3,4,5,6,7,8,10-octahydro-1,5,9-benzotriazacyclododecin-9(2H)-yl]-2-(4-isopropyl-1-piperazinyl)ethanone | C29H47N5O3

1-[1-Acetyl-5-(tetrahydro-2H-pyran-4-yl)-1,3,4,5,6,7,8,10-octahydro-1,5,9-benzotriazacyclododecin-9(2H)-yl]-2-(4-isopropyl-1-piperazinyl)ethanone

  • Molecular FormulaC29H47N5O3
  • Average mass513.715 Da
  • Monoisotopic mass513.367920 Da
  • ChemSpider ID77204932

More details:

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

1-[1-Acetyl-5-(tetrahydro-2H-pyran-4-yl)-1,3,4,5,6,7,8,10-octahydro-1,5,9-benzotriazacyclododecin-9(2H)-yl]-2-(4-isopropyl-1-piperazinyl)ethanon [German] [ACD/IUPAC Name]
1-[1-Acetyl-5-(tetrahydro-2H-pyran-4-yl)-1,3,4,5,6,7,8,10-octahydro-1,5,9-benzotriazacyclododecin-9(2H)-yl]-2-(4-isopropyl-1-piperazinyl)ethanone [ACD/IUPAC Name]
1-[1-Acétyl-5-(tétrahydro-2H-pyran-4-yl)-1,3,4,5,6,7,8,10-octahydro-1,5,9-benzotriazacyclododécin-9(2H)-yl]-2-(4-isopropyl-1-pipérazinyl)éthanone [French] [ACD/IUPAC Name]
Ethanone, 1-[1-acetyl-1,3,4,5,6,7,8,10-octahydro-5-(tetrahydro-2H-pyran-4-yl)-1,5,9-benzotriazacyclododecin-9(2H)-yl]-2-[4-(1-methylethyl)-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: 705.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 103.2±3.0 kJ/mol
Flash Point: 380.4±32.9 °C
Index of Refraction: 1.539
Molar Refractivity: 146.1±0.3 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 4.10
ACD/LogD (pH 5.5): -1.31
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 1.21
ACD/BCF (pH 7.4): 2.10
ACD/KOC (pH 7.4): 21.85
Polar Surface Area: 60 Å2
Polarizability: 57.9±0.5 10-24cm3
Surface Tension: 42.9±3.0 dyne/cm
Molar Volume: 466.2±3.0 cm3

Click to predict properties on the Chemicalize site


Advertisement