ChemSpider 2D Image | 1-[(3S)-1-{[3-(3-Chlorophenoxy)-4-hydroxyphenyl]sulfonyl}-3-piperidinyl]-5-methyl-2,4(1H,3H)-pyrimidinedione | C22H22ClN3O6S

1-[(3S)-1-{[3-(3-Chlorophenoxy)-4-hydroxyphenyl]sulfonyl}-3-piperidinyl]-5-methyl-2,4(1H,3H)-pyrimidinedione

  • Molecular FormulaC22H22ClN3O6S
  • Average mass491.945 Da
  • Monoisotopic mass491.091797 Da
  • ChemSpider ID29414809
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

1-[(3S)-1-{[3-(3-Chlorophenoxy)-4-hydroxyphenyl]sulfonyl}-3-piperidinyl]-5-methyl-2,4(1H,3H)-pyrimidinedione [ACD/IUPAC Name]
1-[(3S)-1-{[3-(3-Chlorophénoxy)-4-hydroxyphényl]sulfonyl}-3-pipéridinyl]-5-méthyl-2,4(1H,3H)-pyrimidinedione [French] [ACD/IUPAC Name]
1-[(3s)-1-{[3-(3-Chlorophenoxy)-4-Hydroxyphenyl]sulfonyl}piperidin-3-Yl]-5-Methylpyrimidine-2,4(1h,3h)-Dione
1-[(3S)-1-{[3-(3-Chlorphenoxy)-4-hydroxyphenyl]sulfonyl}-3-piperidinyl]-5-methyl-2,4(1H,3H)-pyrimidindion [German] [ACD/IUPAC Name]
2,4(1H,3H)-Pyrimidinedione, 1-[(3S)-1-[[3-(3-chlorophenoxy)-4-hydroxyphenyl]sulfonyl]-3-piperidinyl]-5-methyl- [ACD/Index Name]
10.1016/j.bmcl.2012.10.128
16T

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.643
Molar Refractivity: 121.9±0.4 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.91
ACD/LogD (pH 5.5): 3.36
ACD/BCF (pH 5.5): 209.06
ACD/KOC (pH 5.5): 1589.71
ACD/LogD (pH 7.4): 3.12
ACD/BCF (pH 7.4): 121.24
ACD/KOC (pH 7.4): 921.90
Polar Surface Area: 125 Å2
Polarizability: 48.3±0.5 10-24cm3
Surface Tension: 61.1±3.0 dyne/cm
Molar Volume: 337.2±3.0 cm3

Click to predict properties on the Chemicalize site






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