ChemSpider 2D Image | Methyl (2R,3S)-3-[(methylsulfonyl)amino]-2-{[(cis-4-phenylcyclohexyl)oxy]methyl}-1-piperidinecarboxylate | C21H32N2O5S

Methyl (2R,3S)-3-[(methylsulfonyl)amino]-2-{[(cis-4-phenylcyclohexyl)oxy]methyl}-1-piperidinecarboxylate

  • Molecular FormulaC21H32N2O5S
  • Average mass424.554 Da
  • Monoisotopic mass424.203186 Da
  • ChemSpider ID68011464

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(2R,3S)-3-[(Méthylsulfonyl)amino]-2-{[(cis-4-phénylcyclohexyl)oxy]méthyl}-1-pipéridinecarboxylate de méthyle [French] [ACD/IUPAC Name]
1-Piperidinecarboxylic acid, 3-[(methylsulfonyl)amino]-2-[[(cis-4-phenylcyclohexyl)oxy]methyl]-, methyl ester, (2R,3S)- [ACD/Index Name]
Methyl (2R,3S)-3-[(methylsulfonyl)amino]-2-{[(cis-4-phenylcyclohexyl)oxy]methyl}-1-piperidinecarboxylate [ACD/IUPAC Name]
Methyl-(2R,3S)-3-[(methylsulfonyl)amino]-2-{[(cis-4-phenylcyclohexyl)oxy]methyl}-1-piperidincarboxylat [German] [ACD/IUPAC Name]
2114324-48-8 [RN]
Danavorexton
danavorexton (TAK-925)
HCRTR2
methyl (2R,3S)-3-(methanesulfonamido)-2-[(4-phenylcyclohexyl)oxymethyl]piperidine-1-carboxylate
methyl (2R,3S)-3-methanesulfonamido-2-({[(1s,4s)-4-phenylcyclohexyl]oxy}methyl)piperidine-1-carboxylate

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

Density: 1.2±0.1 g/cm3
Boiling Point: 561.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.5±3.0 kJ/mol
Flash Point: 293.5±32.9 °C
Index of Refraction: 1.568
Molar Refractivity: 112.0±0.4 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.61
ACD/LogD (pH 5.5): 2.97
ACD/BCF (pH 5.5): 106.73
ACD/KOC (pH 5.5): 985.02
ACD/LogD (pH 7.4): 2.97
ACD/BCF (pH 7.4): 106.59
ACD/KOC (pH 7.4): 983.73
Polar Surface Area: 93 Å2
Polarizability: 44.4±0.5 10-24cm3
Surface Tension: 51.5±5.0 dyne/cm
Molar Volume: 342.5±5.0 cm3

Click to predict properties on the Chemicalize site


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