ChemSpider 2D Image | 2-Methyl-2-propanyl 4-({4-[(2-isopropyl-1H-benzimidazol-1-yl)methyl]benzoyl}amino)-4-[(5-thioxo-2,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]-1-piperidinecarboxylate | C31H39N7O3S

2-Methyl-2-propanyl 4-({4-[(2-isopropyl-1H-benzimidazol-1-yl)methyl]benzoyl}amino)-4-[(5-thioxo-2,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]-1-piperidinecarboxylate

  • Molecular FormulaC31H39N7O3S
  • Average mass589.752 Da
  • Monoisotopic mass589.283508 Da
  • ChemSpider ID8636454

More details:

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

1-Piperidinecarboxylic acid, 4-[(2,5-dihydro-5-thioxo-1H-1,2,4-triazol-3-yl)methyl]-4-[[4-[[2-(1-methylethyl)-1H-benzimidazol-1-yl]methyl]benzoyl]amino]-, 1,1-dimethylethyl ester [ACD/Index Name]
2-Methyl-2-propanyl 4-({4-[(2-isopropyl-1H-benzimidazol-1-yl)methyl]benzoyl}amino)-4-[(5-thioxo-2,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]-1-piperidinecarboxylate [ACD/IUPAC Name]
2-Methyl-2-propanyl-4-({4-[(2-isopropyl-1H-benzimidazol-1-yl)methyl]benzoyl}amino)-4-[(5-thioxo-2,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]-1-piperidincarboxylat [German] [ACD/IUPAC Name]
4-({4-[(2-Isopropyl-1H-benzimidazol-1-yl)méthyl]benzoyl}amino)-4-[(5-thioxo-2,5-dihydro-1H-1,2,4-triazol-3-yl)méthyl]-1-pipéridinecarboxylate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.663
Molar Refractivity: 166.4±0.5 cm3
#H bond acceptors: 10
#H bond donors: 3
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: 3.74
ACD/LogD (pH 5.5): 3.23
ACD/BCF (pH 5.5): 120.08
ACD/KOC (pH 5.5): 723.60
ACD/LogD (pH 7.4): 3.81
ACD/BCF (pH 7.4): 458.27
ACD/KOC (pH 7.4): 2761.41
Polar Surface Area: 145 Å2
Polarizability: 66.0±0.5 10-24cm3
Surface Tension: 50.2±7.0 dyne/cm
Molar Volume: 449.4±7.0 cm3

Click to predict properties on the Chemicalize site


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