ChemSpider 2D Image | 1EE1NZ05DY | C32H39N3O4

1EE1NZ05DY

  • Molecular FormulaC32H39N3O4
  • Average mass529.670 Da
  • Monoisotopic mass529.294067 Da
  • ChemSpider ID8134234

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

1EE1NZ05DY
4-({(2R,5S)-4-[(R)-[4-(Diethylcarbamoyl)phenyl](3-hydroxyphenyl)methyl]-2,5-dimethyl-1-piperazinyl}methyl)benzoesäure [German] [ACD/IUPAC Name]
4-({(2R,5S)-4-[(R)-[4-(Diethylcarbamoyl)phenyl](3-hydroxyphenyl)methyl]-2,5-dimethyl-1-piperazinyl}methyl)benzoic acid [ACD/IUPAC Name]
561068-32-4 [RN]
Acide 4-({(2R,5S)-4-[(R)-[4-(diéthylcarbamoyl)phényl](3-hydroxyphényl)méthyl]-2,5-diméthyl-1-pipérazinyl}méthyl)benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 4-[[(2R,5S)-4-[(R)-[4-[(diethylamino)carbonyl]phenyl](3-hydroxyphenyl)methyl]-2,5-dimethyl-1-piperazinyl]methyl]- [ACD/Index Name]
UNII:1EE1NZ05DY
UNII-1EE1NZ05DY

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

ARD-353 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 701.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 107.8±3.0 kJ/mol
Flash Point: 378.0±32.9 °C
Index of Refraction: 1.604
Molar Refractivity: 154.2±0.3 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 3.14
ACD/LogD (pH 5.5): 1.56
ACD/BCF (pH 5.5): 2.47
ACD/KOC (pH 5.5): 14.30
ACD/LogD (pH 7.4): 1.25
ACD/BCF (pH 7.4): 1.22
ACD/KOC (pH 7.4): 7.07
Polar Surface Area: 84 Å2
Polarizability: 61.1±0.5 10-24cm3
Surface Tension: 50.4±3.0 dyne/cm
Molar Volume: 448.3±3.0 cm3

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