ChemSpider 2D Image | 1-{4-[(3-Chlorophenoxy)methyl]-4-[2-(3,4-dihydro-2(1H)-isoquinolinyl)-2-oxoethyl]-1-piperidinyl}-2-(4-ethyl-1-piperazinyl)ethanone | C31H41ClN4O3

1-{4-[(3-Chlorophenoxy)methyl]-4-[2-(3,4-dihydro-2(1H)-isoquinolinyl)-2-oxoethyl]-1-piperidinyl}-2-(4-ethyl-1-piperazinyl)ethanone

  • Molecular FormulaC31H41ClN4O3
  • Average mass553.135 Da
  • Monoisotopic mass552.286743 Da
  • ChemSpider ID68421931

More details:

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

1-{4-[(3-Chlorophénoxy)méthyl]-4-[2-(3,4-dihydro-2(1H)-isoquinoléinyl)-2-oxoéthyl]-1-pipéridinyl}-2-(4-éthyl-1-pipérazinyl)éthanone [French] [ACD/IUPAC Name]
1-{4-[(3-Chlorophenoxy)methyl]-4-[2-(3,4-dihydro-2(1H)-isoquinolinyl)-2-oxoethyl]-1-piperidinyl}-2-(4-ethyl-1-piperazinyl)ethanone [ACD/IUPAC Name]
1-{4-[(3-Chlorphenoxy)methyl]-4-[2-(3,4-dihydro-2(1H)-isochinolinyl)-2-oxoethyl]-1-piperidinyl}-2-(4-ethyl-1-piperazinyl)ethanon [German] [ACD/IUPAC Name]
Ethanone, 1-[4-[(3-chlorophenoxy)methyl]-4-[2-(3,4-dihydro-2(1H)-isoquinolinyl)-2-oxoethyl]-1-piperidinyl]-2-(4-ethyl-1-piperazinyl)- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 725.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 106.0±3.0 kJ/mol
Flash Point: 392.7±32.9 °C
Index of Refraction: 1.575
Molar Refractivity: 153.7±0.3 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 4.70
ACD/LogD (pH 5.5): 2.43
ACD/BCF (pH 5.5): 12.57
ACD/KOC (pH 5.5): 52.02
ACD/LogD (pH 7.4): 4.11
ACD/BCF (pH 7.4): 597.54
ACD/KOC (pH 7.4): 2472.11
Polar Surface Area: 56 Å2
Polarizability: 60.9±0.5 10-24cm3
Surface Tension: 46.9±3.0 dyne/cm
Molar Volume: 465.4±3.0 cm3

Click to predict properties on the Chemicalize site


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