ChemSpider 2D Image | 1-{[4-(3-Ethoxybenzyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]methyl}-4-(3-pyridinyl)-4-piperidinol | C29H35N3O3

1-{[4-(3-Ethoxybenzyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]methyl}-4-(3-pyridinyl)-4-piperidinol

  • Molecular FormulaC29H35N3O3
  • Average mass473.607 Da
  • Monoisotopic mass473.267853 Da
  • ChemSpider ID22125280

More details:






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

1-{[4-(3-Ethoxybenzyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]methyl}-4-(3-pyridinyl)-4-piperidinol [ACD/IUPAC Name]
1-{[4-(3-Ethoxybenzyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]methyl}-4-(3-pyridinyl)-4-piperidinol [German] [ACD/IUPAC Name]
1-{[4-(3-Éthoxybenzyl)-2,3,4,5-tétrahydro-1,4-benzoxazépin-7-yl]méthyl}-4-(3-pyridinyl)-4-pipéridinol [French] [ACD/IUPAC Name]
4-Piperidinol, 1-[[4-[(3-ethoxyphenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]methyl]-4-(3-pyridinyl)- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 641.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 99.5±3.0 kJ/mol
Flash Point: 341.8±31.5 °C
Index of Refraction: 1.616
Molar Refractivity: 137.6±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.12
ACD/LogD (pH 5.5): -0.19
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 2.45
ACD/BCF (pH 7.4): 33.11
ACD/KOC (pH 7.4): 314.57
Polar Surface Area: 58 Å2
Polarizability: 54.6±0.5 10-24cm3
Surface Tension: 54.3±3.0 dyne/cm
Molar Volume: 394.1±3.0 cm3

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