ChemSpider 2D Image | PAK-104P | C38H43N4O7P

PAK-104P

  • Molecular FormulaC38H43N4O7P
  • Average mass698.744 Da
  • Monoisotopic mass698.286926 Da
  • ChemSpider ID12977471

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

2-[4-(Diphenylmethyl)-1-piperazinyl]ethyl 5-[(4R,6R)-4,6-dimethyl-2-oxido-1,3,2-dioxaphosphinan-2-yl]-2,6-dimethyl-4-(3-nitrophenyl)nicotinate [ACD/IUPAC Name]
2-[4-(Diphenylmethyl)-1-piperazinyl]ethyl-5-[(4R,6R)-4,6-dimethyl-2-oxido-1,3,2-dioxaphosphinan-2-yl]-2,6-dimethyl-4-(3-nitrophenyl)nicotinat [German] [ACD/IUPAC Name]
3-Pyridinecarboxylic acid, 5-[(4R,6R)-4,6-dimethyl-2-oxido-1,3,2-dioxaphosphorinan-2-yl]-2,6-dimethyl-4-(3-nitrophenyl)-, 2-[4-(diphenylmethyl)-1-piperazinyl]ethyl ester [ACD/Index Name]
5-[(4R,6R)-4,6-Diméthyl-2-oxydo-1,3,2-dioxaphosphinan-2-yl]-2,6-diméthyl-4-(3-nitrophényl)nicotinate de 2-[4-(diphénylméthyl)-1-pipérazinyl]éthyle [French] [ACD/IUPAC Name]
PAK-104P
2-[4-[di(phenyl)methyl]piperazin-1-yl]ethyl 5-[(4R,6R)-4,6-dimethyl-2-oxo-1,3-dioxa-2λ5-phosphacyclohex-2-yl]-2,6-dimethyl-4-(3-nitrophenyl)pyridine-3-carboxylate
PAK104P

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

Density: 1.3±0.1 g/cm3
Boiling Point: 770.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 112.1±3.0 kJ/mol
Flash Point: 419.6±32.9 °C
Index of Refraction: 1.636
Molar Refractivity: 189.8±0.4 cm3
#H bond acceptors: 11
#H bond donors: 0
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 3
ACD/LogP: 5.28
ACD/LogD (pH 5.5): 4.38
ACD/BCF (pH 5.5): 816.18
ACD/KOC (pH 5.5): 2514.78
ACD/LogD (pH 7.4): 5.15
ACD/BCF (pH 7.4): 4754.03
ACD/KOC (pH 7.4): 14648.01
Polar Surface Area: 137 Å2
Polarizability: 75.3±0.5 10-24cm3
Surface Tension: 63.8±5.0 dyne/cm
Molar Volume: 529.6±5.0 cm3

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