ChemSpider 2D Image | 5,5-Dimethyl-8-[(2R,3R)-3-methyl-2-octanyl]-2-(2-propyn-1-yl)-1,3,4,5-tetrahydro-2H-chromeno[4,3-c]pyridin-10-yl 4-(1-piperidinyl)butanoate | C35H52N2O3

5,5-Dimethyl-8-[(2R,3R)-3-methyl-2-octanyl]-2-(2-propyn-1-yl)-1,3,4,5-tetrahydro-2H-chromeno[4,3-c]pyridin-10-yl 4-(1-piperidinyl)butanoate

  • Molecular FormulaC35H52N2O3
  • Average mass548.799 Da
  • Monoisotopic mass548.397766 Da
  • ChemSpider ID34991693

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

1-Piperidinebutanoic acid, 8-[(1R,2R)-1,2-dimethylheptyl]-1,3,4,5-tetrahydro-5,5-dimethyl-2-(2-propyn-1-yl)-2H-[1]benzopyrano[4,3-c]pyridin-10-yl ester [ACD/Index Name]
4-(1-Pipéridinyl)butanoate de 5,5-diméthyl-8-[(2R,3R)-3-méthyl-2-octanyl]-2-(2-propyn-1-yl)-1,3,4,5-tétrahydro-2H-chroméno[4,3-c]pyridin-10-yle [French] [ACD/IUPAC Name]
5,5-Dimethyl-8-[(2R,3R)-3-methyl-2-octanyl]-2-(2-propin-1-yl)-1,3,4,5-tetrahydro-2H-chromeno[4,3-c]pyridin-10-yl-4-(1-piperidinyl)butanoat [German] [ACD/IUPAC Name]
5,5-Dimethyl-8-[(2R,3R)-3-methyl-2-octanyl]-2-(2-propyn-1-yl)-1,3,4,5-tetrahydro-2H-chromeno[4,3-c]pyridin-10-yl 4-(1-piperidinyl)butanoate [ACD/IUPAC Name]
66556-74-9 [RN]
Nabitan [INN] [Wiki]
UNII-JO7BOR6B3O

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 642.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 94.8±3.0 kJ/mol
Flash Point: 342.3±31.5 °C
Index of Refraction: 1.561
Molar Refractivity: 163.5±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 2
ACD/LogP: 9.74
ACD/LogD (pH 5.5): 5.61
ACD/BCF (pH 5.5): 1688.04
ACD/KOC (pH 5.5): 780.08
ACD/LogD (pH 7.4): 7.10
ACD/BCF (pH 7.4): 51718.67
ACD/KOC (pH 7.4): 23900.29
Polar Surface Area: 42 Å2
Polarizability: 64.8±0.5 10-24cm3
Surface Tension: 47.1±5.0 dyne/cm
Molar Volume: 504.8±5.0 cm3

Click to predict properties on the Chemicalize site


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