ChemSpider 2D Image | 6-(1-Azepanylmethyl)-3-hydroxy-2-{[4-(methylsulfonyl)-1-piperazinyl]methyl}-4H-pyran-4-one | C18H29N3O5S

6-(1-Azepanylmethyl)-3-hydroxy-2-{[4-(methylsulfonyl)-1-piperazinyl]methyl}-4H-pyran-4-one

  • Molecular FormulaC18H29N3O5S
  • Average mass399.505 Da
  • Monoisotopic mass399.182800 Da
  • ChemSpider ID32514259

More details:

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

4H-Pyran-4-one, 6-[(hexahydro-1H-azepin-1-yl)methyl]-3-hydroxy-2-[[4-(methylsulfonyl)-1-piperazinyl]methyl]- [ACD/Index Name]
6-(1-Azepanylmethyl)-3-hydroxy-2-{[4-(methylsulfonyl)-1-piperazinyl]methyl}-4H-pyran-4-on [German] [ACD/IUPAC Name]
6-(1-Azepanylmethyl)-3-hydroxy-2-{[4-(methylsulfonyl)-1-piperazinyl]methyl}-4H-pyran-4-one [ACD/IUPAC Name]
6-(1-Azépanylméthyl)-3-hydroxy-2-{[4-(méthylsulfonyl)-1-pipérazinyl]méthyl}-4H-pyran-4-one [French] [ACD/IUPAC Name]
1630903-06-8 [RN]
6-(AZEPAN-1-YLMETHYL)-3-HYDROXY-2-[(4-METHANESULFONYLPIPERAZIN-1-YL)METHYL]PYRAN-4-ONE
6-(azepan-1-ylmethyl)-3-hydroxy-2-[(4-methylsulfonylpiperazin-1-yl)methyl]pyran-4-one
6-(azepan-1-ylmethyl)-3-hydroxy-2-{[4-(methylsulfonyl)piperazin-1-yl]methyl}-4H-pyran-4-one
6-[(AZEPAN-1-YL)METHYL]-3-HYDROXY-2-[(4-METHANESULFONYLPIPERAZIN-1-YL)METHYL]-4H-PYRAN-4-ONE
MolPort-035-703-994

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 577.9±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±3.6 mmHg at 25°C
    Enthalpy of Vaporization: 99.3±6.0 kJ/mol
    Flash Point: 303.3±32.9 °C
    Index of Refraction: 1.613
    Molar Refractivity: 102.3±0.4 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.11
    ACD/LogD (pH 5.5): -2.37
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -0.85
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.52
    Polar Surface Area: 99 Å2
    Polarizability: 40.5±0.5 10-24cm3
    Surface Tension: 63.1±5.0 dyne/cm
    Molar Volume: 293.7±5.0 cm3

    Click to predict properties on the Chemicalize site


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