ChemSpider 2D Image | 1-{4-[3-(2-METHOXY-BENZYLOXY)-PROPOXY]-PHENYL}-6-(1,2,,3,4-TETRAHYDRO-QUINOLIN-7-YLOXYMETHYL)-PIPERAZIN-2-ONE | C31H37N3O5

1-{4-[3-(2-METHOXY-BENZYLOXY)-PROPOXY]-PHENYL}-6-(1,2,,3,4-TETRAHYDRO-QUINOLIN-7-YLOXYMETHYL)-PIPERAZIN-2-ONE

  • Molecular FormulaC31H37N3O5
  • Average mass531.643 Da
  • Monoisotopic mass531.273315 Da
  • ChemSpider ID10015481

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(6S)-1-(4-{3-[(2-Methoxybenzyl)oxy]propoxy}phenyl)-6-[(1,2,3,4-tetrahydro-7-chinolinyloxy)methyl]-2-piperazinon [German] [ACD/IUPAC Name]
(6S)-1-(4-{3-[(2-Méthoxybenzyl)oxy]propoxy}phényl)-6-[(1,2,3,4-tétrahydro-7-quinoléinyloxy)méthyl]-2-pipérazinone [French] [ACD/IUPAC Name]
(6S)-1-(4-{3-[(2-Methoxybenzyl)oxy]propoxy}phenyl)-6-[(1,2,3,4-tetrahydro-7-quinolinyloxy)methyl]-2-piperazinone [ACD/IUPAC Name]
1-{4-[3-(2-METHOXY-BENZYLOXY)-PROPOXY]-PHENYL}-6-(1,2,,3,4-TETRAHYDRO-QUINOLIN-7-YLOXYMETHYL)-PIPERAZIN-2-ONE
2-Piperazinone, 1-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-6-[[(1,2,3,4-tetrahydro-7-quinolinyl)oxy]methyl]-, (6S)- [ACD/Index Name]
CHEMBL434956
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL434956/
RPF

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

Density: 1.2±0.1 g/cm3
Boiling Point: 760.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 110.7±3.0 kJ/mol
Flash Point: 413.5±32.9 °C
Index of Refraction: 1.579
Molar Refractivity: 149.9±0.3 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 1
ACD/LogP: 4.16
ACD/LogD (pH 5.5): 3.64
ACD/BCF (pH 5.5): 214.14
ACD/KOC (pH 5.5): 915.49
ACD/LogD (pH 7.4): 4.49
ACD/BCF (pH 7.4): 1494.15
ACD/KOC (pH 7.4): 6387.85
Polar Surface Area: 81 Å2
Polarizability: 59.4±0.5 10-24cm3
Surface Tension: 45.8±3.0 dyne/cm
Molar Volume: 451.1±3.0 cm3

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