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

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

  • Molecular FormulaC33H45N5O2
  • Average mass543.743 Da
  • Monoisotopic mass543.357300 Da
  • ChemSpider ID77199370

More details:

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

1-[4-(3-Pyridinylmethyl)-2,3,4,5,7,8,9,10-octahydro-1'H-spiro[1,4-benzoxazacyclododecine-6,4'-piperidin]-1'-yl]-3-(1,3,5-trimethyl-1H-pyrazol-4-yl)-1-propanon [German] [ACD/IUPAC Name]
1-[4-(3-Pyridinylmethyl)-2,3,4,5,7,8,9,10-octahydro-1'H-spiro[1,4-benzoxazacyclododecine-6,4'-piperidin]-1'-yl]-3-(1,3,5-trimethyl-1H-pyrazol-4-yl)-1-propanone [ACD/IUPAC Name]
1-[4-(3-Pyridinylméthyl)-2,3,4,5,7,8,9,10-octahydro-1'H-spiro[1,4-benzoxazacyclododecine-6,4'-piperidin]-1'-yl]-3-(1,3,5-triméthyl-1H-pyrazol-4-yl)-1-propanone [French] [ACD/IUPAC Name]
1-Propanone, 1-[2,3,4,5,7,8,9,10-octahydro-4-(3-pyridinylmethyl)spiro[6H-1,4-benzoxaazacyclododecine-6,4'-piperidin]-1'-yl]-3-(1,3,5-trimethyl-1H-pyrazol-4-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: 724.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 105.8±3.0 kJ/mol
Flash Point: 392.1±32.9 °C
Index of Refraction: 1.608
Molar Refractivity: 162.1±0.5 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 2
ACD/LogP: 5.25
ACD/LogD (pH 5.5): 4.17
ACD/BCF (pH 5.5): 451.89
ACD/KOC (pH 5.5): 1265.98
ACD/LogD (pH 7.4): 5.30
ACD/BCF (pH 7.4): 6006.04
ACD/KOC (pH 7.4): 16825.83
Polar Surface Area: 63 Å2
Polarizability: 64.3±0.5 10-24cm3
Surface Tension: 44.9±7.0 dyne/cm
Molar Volume: 468.7±7.0 cm3

Click to predict properties on the Chemicalize site


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