ChemSpider 2D Image | 3-(2-Isopropyl-1H-imidazol-1-yl)-1-[4-(4-pyridinylmethyl)-2,3,4,5,7,8,9,10-octahydro-1'H-spiro[1,4-benzoxazacyclododecine-6,4'-piperidin]-1'-yl]-1-propanone | C33H45N5O2

3-(2-Isopropyl-1H-imidazol-1-yl)-1-[4-(4-pyridinylmethyl)-2,3,4,5,7,8,9,10-octahydro-1'H-spiro[1,4-benzoxazacyclododecine-6,4'-piperidin]-1'-yl]-1-propanone

  • Molecular FormulaC33H45N5O2
  • Average mass543.743 Da
  • Monoisotopic mass543.357300 Da
  • ChemSpider ID77199037

More details:

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

1-Propanone, 3-[2-(1-methylethyl)-1H-imidazol-1-yl]-1-[2,3,4,5,7,8,9,10-octahydro-4-(4-pyridinylmethyl)spiro[6H-1,4-benzoxaazacyclododecine-6,4'-piperidin]-1'-yl]- [ACD/Index Name]
3-(2-Isopropyl-1H-imidazol-1-yl)-1-[4-(4-pyridinylmethyl)-2,3,4,5,7,8,9,10-octahydro-1'H-spiro[1,4-benzoxazacyclododecine-6,4'-piperidin]-1'-yl]-1-propanon [German] [ACD/IUPAC Name]
3-(2-Isopropyl-1H-imidazol-1-yl)-1-[4-(4-pyridinylmethyl)-2,3,4,5,7,8,9,10-octahydro-1'H-spiro[1,4-benzoxazacyclododecine-6,4'-piperidin]-1'-yl]-1-propanone [ACD/IUPAC Name]
3-(2-Isopropyl-1H-imidazol-1-yl)-1-[4-(4-pyridinylméthyl)-2,3,4,5,7,8,9,10-octahydro-1'H-spiro[1,4-benzoxazacyclododecine-6,4'-piperidin]-1'-yl]-1-propanone [French] [ACD/IUPAC 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: 733.9±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 107.1±3.0 kJ/mol
Flash Point: 397.6±32.9 °C
Index of Refraction: 1.607
Molar Refractivity: 162.3±0.5 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 4.99
ACD/LogD (pH 5.5): 2.12
ACD/BCF (pH 5.5): 5.28
ACD/KOC (pH 5.5): 18.88
ACD/LogD (pH 7.4): 4.57
ACD/BCF (pH 7.4): 1458.49
ACD/KOC (pH 7.4): 5212.45
Polar Surface Area: 63 Å2
Polarizability: 64.3±0.5 10-24cm3
Surface Tension: 45.7±7.0 dyne/cm
Molar Volume: 469.6±7.0 cm3

Click to predict properties on the Chemicalize site


Advertisement