ChemSpider 2D Image | 3-[(3R,4S)-1-[(4-Chloro-1-methyl-1H-pyrrol-2-yl)carbonyl]-4-(4-methyl-1-piperazinyl)-3-piperidinyl]propanoic acid | C19H29ClN4O3

3-[(3R,4S)-1-[(4-Chloro-1-methyl-1H-pyrrol-2-yl)carbonyl]-4-(4-methyl-1-piperazinyl)-3-piperidinyl]propanoic acid

  • Molecular FormulaC19H29ClN4O3
  • Average mass396.912 Da
  • Monoisotopic mass396.192810 Da
  • ChemSpider ID29475010

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

3-[(3R,4S)-1-[(4-Chlor-1-methyl-1H-pyrrol-2-yl)carbonyl]-4-(4-methyl-1-piperazinyl)-3-piperidinyl]propansäure [German] [ACD/IUPAC Name]
3-[(3R,4S)-1-[(4-Chloro-1-methyl-1H-pyrrol-2-yl)carbonyl]-4-(4-methyl-1-piperazinyl)-3-piperidinyl]propanoic acid [ACD/IUPAC Name]
3-Piperidinepropanoic acid, 1-[(4-chloro-1-methyl-1H-pyrrol-2-yl)carbonyl]-4-(4-methyl-1-piperazinyl)-, (3R,4S)- [ACD/Index Name]
Acide 3-[(3R,4S)-1-[(4-chloro-1-méthyl-1H-pyrrol-2-yl)carbonyl]-4-(4-méthyl-1-pipérazinyl)-3-pipéridinyl]propanoïque [French] [ACD/IUPAC Name]
3-[(3R*,4S*)-1-[(4-chloro-1-methyl-1H-pyrrol-2-yl)carbonyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid

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

Density: 1.3±0.1 g/cm3
Boiling Point: 594.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 93.2±3.0 kJ/mol
Flash Point: 313.3±30.1 °C
Index of Refraction: 1.630
Molar Refractivity: 105.1±0.5 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: -0.69
ACD/LogD (pH 5.5): -1.88
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.87
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 69 Å2
Polarizability: 41.7±0.5 10-24cm3
Surface Tension: 51.4±7.0 dyne/cm
Molar Volume: 295.4±7.0 cm3

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