ChemSpider 2D Image | (3S,5R)-N-{[9-(4-Methoxybutyl)-9H-xanthen-9-yl]methyl}-5-{[(4-methylphenyl)sulfonyl]amino}-3-piperidinecarboxamide | C32H39N3O5S

(3S,5R)-N-{[9-(4-Methoxybutyl)-9H-xanthen-9-yl]methyl}-5-{[(4-methylphenyl)sulfonyl]amino}-3-piperidinecarboxamide

  • Molecular FormulaC32H39N3O5S
  • Average mass577.734 Da
  • Monoisotopic mass577.261047 Da
  • ChemSpider ID10137615
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

(3S,5R)-N-{[9-(4-Methoxybutyl)-9H-xanthen-9-yl]methyl}-5-{[(4-methylphenyl)sulfonyl]amino}-3-piperidincarboxamid [German] [ACD/IUPAC Name]
(3S,5R)-N-{[9-(4-Methoxybutyl)-9H-xanthen-9-yl]methyl}-5-{[(4-methylphenyl)sulfonyl]amino}-3-piperidinecarboxamide [ACD/IUPAC Name]
(3S,5R)-N-{[9-(4-Méthoxybutyl)-9H-xanthén-9-yl]méthyl}-5-{[(4-méthylphényl)sulfonyl]amino}-3-pipéridinecarboxamide [French] [ACD/IUPAC Name]
(3s,5r)-N-{[9-(4-Methoxybutyl)-9h-Xanthen-9-Yl]methyl}-5-{[(4-Methylphenyl)sulfonyl]amino}piperidine-3-Carboxamide
3-Piperidinecarboxamide, N-[[9-(4-methoxybutyl)-9H-xanthen-9-yl]methyl]-5-[[(4-methylphenyl)sulfonyl]amino]-, (3S,5R)- [ACD/Index Name]
0N0
10.1021/jm301706j

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.631
Molar Refractivity: 160.2±0.4 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 4.45
ACD/LogD (pH 5.5): 2.88
ACD/BCF (pH 5.5): 22.88
ACD/KOC (pH 5.5): 64.31
ACD/LogD (pH 7.4): 4.58
ACD/BCF (pH 7.4): 1152.64
ACD/KOC (pH 7.4): 3239.67
Polar Surface Area: 114 Å2
Polarizability: 63.5±0.5 10-24cm3
Surface Tension: 59.8±5.0 dyne/cm
Molar Volume: 449.6±5.0 cm3

Click to predict properties on the Chemicalize site






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