ChemSpider 2D Image | (3S)-1-(3-{[4-(2-Fluorophenyl)-1-piperazinyl]methyl}-4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-beta-carboline-3-carboxylic acid | C30H31FN4O3

(3S)-1-(3-{[4-(2-Fluorophenyl)-1-piperazinyl]methyl}-4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-β-carboline-3-carboxylic acid

  • Molecular FormulaC30H31FN4O3
  • Average mass514.591 Da
  • Monoisotopic mass514.238037 Da
  • ChemSpider ID25060373

  • defined stereocentres - 1 of 2 defined stereocentres

More details:

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

(3S)-1-(3-{[4-(2-Fluorophenyl)-1-piperazinyl]methyl}-4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-β-carboline-3-carboxylic acid [ACD/IUPAC Name]
(3S)-1-(3-{[4-(2-Fluorphenyl)-1-piperazinyl]methyl}-4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-β-carbolin-3-carbonsäure [German] [ACD/IUPAC Name]
1H-Pyrido[3,4-b]indole-3-carboxylic acid, 1-[3-[[4-(2-fluorophenyl)-1-piperazinyl]methyl]-4-methoxyphenyl]-2,3,4,9-tetrahydro-, (3S)- [ACD/Index Name]
Acide (3S)-1-(3-{[4-(2-fluorophényl)-1-pipérazinyl]méthyl}-4-méthoxyphényl)-2,3,4,9-tétrahydro-1H-β-carboline-3-carboxylique [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: 715.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 109.7±3.0 kJ/mol
Flash Point: 386.3±32.9 °C
Index of Refraction: 1.659
Molar Refractivity: 144.2±0.3 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 3.52
ACD/LogD (pH 5.5): 0.55
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.84
ACD/LogD (pH 7.4): 1.11
ACD/BCF (pH 7.4): 1.02
ACD/KOC (pH 7.4): 6.76
Polar Surface Area: 81 Å2
Polarizability: 57.2±0.5 10-24cm3
Surface Tension: 58.3±3.0 dyne/cm
Molar Volume: 391.0±3.0 cm3

Click to predict properties on the Chemicalize site


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