ChemSpider 2D Image | (4S)-N-[2-(1,3-Benzodioxol-5-yl)ethyl]-4-{[(2Z)-2-chloro-3-phenyl-2-propen-1-yl]amino}-1-(1-propyl-4-piperidinyl)-L-prolinamide | C31H41ClN4O3

(4S)-N-[2-(1,3-Benzodioxol-5-yl)ethyl]-4-{[(2Z)-2-chloro-3-phenyl-2-propen-1-yl]amino}-1-(1-propyl-4-piperidinyl)-L-prolinamide

  • Molecular FormulaC31H41ClN4O3
  • Average mass553.135 Da
  • Monoisotopic mass552.286743 Da
  • ChemSpider ID22835085

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(4S)-N-[2-(1,3-Benzodioxol-5-yl)ethyl]-4-{[(2Z)-2-chlor-3-phenyl-2-propen-1-yl]amino}-1-(1-propyl-4-piperidinyl)-L-prolinamid [German] [ACD/IUPAC Name]
(4S)-N-[2-(1,3-Benzodioxol-5-yl)ethyl]-4-{[(2Z)-2-chloro-3-phenyl-2-propen-1-yl]amino}-1-(1-propyl-4-piperidinyl)-L-prolinamide [ACD/IUPAC Name]
(4S)-N-[2-(1,3-Benzodioxol-5-yl)éthyl]-4-{[(2Z)-2-chloro-3-phényl-2-propén-1-yl]amino}-1-(1-propyl-4-pipéridinyl)-L-prolinamide [French] [ACD/IUPAC Name]
2-Pyrrolidinecarboxamide, N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-[[(2Z)-2-chloro-3-phenyl-2-propen-1-yl]amino]-1-(1-propyl-4-piperidinyl)-, (2S,4S)- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 729.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 106.5±3.0 kJ/mol
Flash Point: 395.1±32.9 °C
Index of Refraction: 1.622
Molar Refractivity: 156.4±0.4 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 4.80
ACD/LogD (pH 5.5): 0.31
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 1.62
ACD/BCF (pH 7.4): 2.19
ACD/KOC (pH 7.4): 9.97
Polar Surface Area: 66 Å2
Polarizability: 62.0±0.5 10-24cm3
Surface Tension: 56.6±5.0 dyne/cm
Molar Volume: 444.2±5.0 cm3

Click to predict properties on the Chemicalize site


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