ChemSpider 2D Image | 1-[N-(4-Cyanobenzyl)-3-methyl-L-histidyl]-5-(1-naphthyl)-1,2,3,6-tetrahydro-4-pyridinecarbonitrile | C31H28N6O

1-[N-(4-Cyanobenzyl)-3-methyl-L-histidyl]-5-(1-naphthyl)-1,2,3,6-tetrahydro-4-pyridinecarbonitrile

  • Molecular FormulaC31H28N6O
  • Average mass500.594 Da
  • Monoisotopic mass500.232452 Da
  • ChemSpider ID4450461

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

1-[2-(4-Cyano-benzylamino)-3-(3-methyl-3H-imidazol-4-yl)-propionyl]-5-naphthalen-1-yl-1,2,3,6-tetrahydro-pyridine-4-carbonitrile
1-[N-(4-Cyanbenzyl)-3-methyl-L-histidyl]-5-(1-naphthyl)-1,2,3,6-tetrahydro-4-pyridincarbonitril [German] [ACD/IUPAC Name]
1-[N-(4-Cyanobenzyl)-3-methyl-L-histidyl]-5-(1-naphthyl)-1,2,3,6-tetrahydro-4-pyridinecarbonitrile [ACD/IUPAC Name]
1-[N-(4-Cyanobenzyl)-3-méthyl-L-histidyl]-5-(1-naphtyl)-1,2,3,6-tétrahydro-4-pyridinecarbonitrile [French] [ACD/IUPAC Name]
4-Pyridinecarbonitrile, 1-[(2S)-2-[[(4-cyanophenyl)methyl]amino]-3-(1-methyl-1H-imidazol-5-yl)-1-oxopropyl]-1,2,3,6-tetrahydro-5-(1-naphthalenyl)- [ACD/Index Name]
FTH

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

Density: 1.2±0.1 g/cm3
Boiling Point: 816.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization: 118.7±3.0 kJ/mol
Flash Point: 447.7±34.3 °C
Index of Refraction: 1.660
Molar Refractivity: 151.2±0.5 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 4.51
ACD/LogD (pH 5.5): 3.18
ACD/BCF (pH 5.5): 59.99
ACD/KOC (pH 5.5): 213.26
ACD/LogD (pH 7.4): 4.78
ACD/BCF (pH 7.4): 2364.32
ACD/KOC (pH 7.4): 8404.87
Polar Surface Area: 98 Å2
Polarizability: 59.9±0.5 10-24cm3
Surface Tension: 51.7±7.0 dyne/cm
Molar Volume: 409.3±7.0 cm3

Click to predict properties on the Chemicalize site


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