ChemSpider 2D Image | (3R,5S)-N-{2-[4-(2-Pyrimidinyl)-1-piperazinyl]ethyl}-1-adamantanecarboximidic acid | C21H31N5O

(3R,5S)-N-{2-[4-(2-Pyrimidinyl)-1-piperazinyl]ethyl}-1-adamantanecarboximidic acid

  • Molecular FormulaC21H31N5O
  • Average mass369.504 Da
  • Monoisotopic mass369.252869 Da
  • ChemSpider ID57642114

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(3R,5S)-N-{2-[4-(2-Pyrimidinyl)-1-piperazinyl]ethyl}-1-adamantancarboximidsäure [German] [ACD/IUPAC Name]
(3R,5S)-N-{2-[4-(2-Pyrimidinyl)-1-piperazinyl]ethyl}-1-adamantanecarboximidic acid [ACD/IUPAC Name]
Acide (3R,5S)-N-{2-[4-(2-pyrimidinyl)-1-pipérazinyl]éthyl}-1-adamantanecarboximidique [French] [ACD/IUPAC Name]
Tricyclo[3.3.1.13,7]decane-1-carboximidic acid, N-[2-[4-(2-pyrimidinyl)-1-piperazinyl]ethyl]-, (3R,5S)- [ACD/Index Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 567.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 89.6±3.0 kJ/mol
Flash Point: 296.8±32.9 °C
Index of Refraction: 1.719
Molar Refractivity: 105.0±0.5 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.85
ACD/LogD (pH 5.5): 0.68
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.92
ACD/LogD (pH 7.4): 1.10
ACD/BCF (pH 7.4): 1.25
ACD/KOC (pH 7.4): 10.21
Polar Surface Area: 65 Å2
Polarizability: 41.6±0.5 10-24cm3
Surface Tension: 59.4±7.0 dyne/cm
Molar Volume: 266.3±7.0 cm3

Click to predict properties on the Chemicalize site


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