ChemSpider 2D Image | 1-[3-({4-[(11R)-3,10-Dibromo-8-chloro-6,11-dihydro-5H-benzo[5,6]cyclohepta[1,2-b]pyridin-11-yl]-1-piperidinyl}carbonyl)cyclohexyl]urea | C27H31Br2ClN4O2

1-[3-({4-[(11R)-3,10-Dibromo-8-chloro-6,11-dihydro-5H-benzo[5,6]cyclohepta[1,2-b]pyridin-11-yl]-1-piperidinyl}carbonyl)cyclohexyl]urea

  • Molecular FormulaC27H31Br2ClN4O2
  • Average mass638.822 Da
  • Monoisotopic mass636.050232 Da
  • ChemSpider ID8297684

  • defined stereocentres - 1 of 3 defined stereocentres

More details:

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

1-[3-({4-[(11R)-3,10-Dibrom-8-chlor-6,11-dihydro-5H-benzo[5,6]cyclohepta[1,2-b]pyridin-11-yl]-1-piperidinyl}carbonyl)cyclohexyl]harnstoff [German] [ACD/IUPAC Name]
1-[3-({4-[(11R)-3,10-Dibromo-8-chloro-6,11-dihydro-5H-benzo[5,6]cyclohepta[1,2-b]pyridin-11-yl]-1-piperidinyl}carbonyl)cyclohexyl]urea [ACD/IUPAC Name]
1-[3-({4-[(11R)-3,10-Dibromo-8-chloro-6,11-dihydro-5H-benzo[5,6]cyclohepta[1,2-b]pyridin-11-yl]-1-pipéridinyl}carbonyl)cyclohexyl]urée [French] [ACD/IUPAC Name]
Urea, N-[3-[[4-[(11R)-3,10-dibromo-8-chloro-6,11-dihydro-5H-benzo[5,6]cyclohepta[1,2-b]pyridin-11-yl]-1-piperidinyl]carbonyl]cyclohexyl]- [ACD/Index Name]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 707.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 103.5±3.0 kJ/mol
Flash Point: 381.6±32.9 °C
Index of Refraction: 1.675
Molar Refractivity: 148.8±0.4 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 2
ACD/LogP: 5.80
ACD/LogD (pH 5.5): 5.60
ACD/BCF (pH 5.5): 10592.45
ACD/KOC (pH 5.5): 26456.83
ACD/LogD (pH 7.4): 5.60
ACD/BCF (pH 7.4): 10604.60
ACD/KOC (pH 7.4): 26487.17
Polar Surface Area: 88 Å2
Polarizability: 59.0±0.5 10-24cm3
Surface Tension: 70.7±5.0 dyne/cm
Molar Volume: 395.8±5.0 cm3

Click to predict properties on the Chemicalize site


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