ChemSpider 2D Image | N-(4-{[4-(2-HYDROXY-5-PIPERIDIN-1-YLBENZOYL)BENZOYL]AMINO}AZEPAN-3-YL)ISONICOTINAMIDE | C31H35N5O4

N-(4-{[4-(2-HYDROXY-5-PIPERIDIN-1-YLBENZOYL)BENZOYL]AMINO}AZEPAN-3-YL)ISONICOTINAMIDE

  • Molecular FormulaC31H35N5O4
  • Average mass541.641 Da
  • Monoisotopic mass541.268921 Da
  • ChemSpider ID4451257

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

4-Pyridinecarboxamide, N-[(3R,4R)-hexahydro-4-[[4-[2-hydroxy-5-(1-piperidinyl)benzoyl]benzoyl]amino]-1H-azepin-3-yl]- [ACD/Index Name]
N-(4-{[4-(2-HYDROXY-5-PIPERIDIN-1-YLBENZOYL)BENZOYL]AMINO}AZEPAN-3-YL)ISONICOTINAMIDE
N-[(3R,4R)-4-({4-[2-Hydroxy-5-(1-piperidinyl)benzoyl]benzoyl}amino)-3-azepanyl]isonicotinamid [German] [ACD/IUPAC Name]
N-[(3R,4R)-4-({4-[2-Hydroxy-5-(1-piperidinyl)benzoyl]benzoyl}amino)-3-azepanyl]isonicotinamide [ACD/IUPAC Name]
N-[(3R,4R)-4-({4-[2-Hydroxy-5-(1-pipéridinyl)benzoyl]benzoyl}amino)-3-azépanyl]isonicotinamide [French] [ACD/IUPAC Name]
Protein Kinase B-Selective Inhibitor 3
R94

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

Density: 1.3±0.1 g/cm3
Boiling Point: 852.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.3 mmHg at 25°C
Enthalpy of Vaporization: 128.0±3.0 kJ/mol
Flash Point: 469.1±34.3 °C
Index of Refraction: 1.663
Molar Refractivity: 151.4±0.4 cm3
#H bond acceptors: 9
#H bond donors: 4
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 3.16
ACD/LogD (pH 5.5): 0.10
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.08
ACD/LogD (pH 7.4): 1.05
ACD/BCF (pH 7.4): 1.13
ACD/KOC (pH 7.4): 9.47
Polar Surface Area: 124 Å2
Polarizability: 60.0±0.5 10-24cm3
Surface Tension: 70.4±5.0 dyne/cm
Molar Volume: 408.4±5.0 cm3

Click to predict properties on the Chemicalize site


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