ChemSpider 2D Image | 1-{3-[3-({(3S,4S)-3-[(2-Chloro-5-methylphenoxy)methyl]-3,4-dihydroxy-1-piperidinyl}methyl)phenoxy]propyl}-2-pyrrolidinone | C27H35ClN2O5

1-{3-[3-({(3S,4S)-3-[(2-Chloro-5-methylphenoxy)methyl]-3,4-dihydroxy-1-piperidinyl}methyl)phenoxy]propyl}-2-pyrrolidinone

  • Molecular FormulaC27H35ClN2O5
  • Average mass503.030 Da
  • Monoisotopic mass502.223450 Da
  • ChemSpider ID68412976

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

1-{3-[3-({(3S,4S)-3-[(2-Chlor-5-methylphenoxy)methyl]-3,4-dihydroxy-1-piperidinyl}methyl)phenoxy]propyl}-2-pyrrolidinon [German] [ACD/IUPAC Name]
1-{3-[3-({(3S,4S)-3-[(2-Chloro-5-methylphenoxy)methyl]-3,4-dihydroxy-1-piperidinyl}methyl)phenoxy]propyl}-2-pyrrolidinone [ACD/IUPAC Name]
1-{3-[3-({(3S,4S)-3-[(2-Chloro-5-méthylphénoxy)méthyl]-3,4-dihydroxy-1-pipéridinyl}méthyl)phénoxy]propyl}-2-pyrrolidinone [French] [ACD/IUPAC Name]
2-Pyrrolidinone, 1-[3-[3-[[(3S,4S)-3-[(2-chloro-5-methylphenoxy)methyl]-3,4-dihydroxy-1-piperidinyl]methyl]phenoxy]propyl]- [ACD/Index 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: 709.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 109.0±3.0 kJ/mol
Flash Point: 383.0±32.9 °C
Index of Refraction: 1.602
Molar Refractivity: 135.6±0.3 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 3.08
ACD/LogD (pH 5.5): 0.64
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 4.19
ACD/LogD (pH 7.4): 2.35
ACD/BCF (pH 7.4): 24.27
ACD/KOC (pH 7.4): 213.65
Polar Surface Area: 82 Å2
Polarizability: 53.8±0.5 10-24cm3
Surface Tension: 55.7±3.0 dyne/cm
Molar Volume: 395.2±3.0 cm3

Click to predict properties on the Chemicalize site


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