ChemSpider 2D Image | Ethyl 1-{4-[({4-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]-6-(2-methyl-2-propanyl)-2-pyrimidinyl}sulfanyl)methyl]benzoyl}-3-piperidinecarboxylate | C36H45N5O5S

Ethyl 1-{4-[({4-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]-6-(2-methyl-2-propanyl)-2-pyrimidinyl}sulfanyl)methyl]benzoyl}-3-piperidinecarboxylate

  • Molecular FormulaC36H45N5O5S
  • Average mass659.838 Da
  • Monoisotopic mass659.314148 Da
  • ChemSpider ID21565889

More details:

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

1-{4-[({4-[4-(1,3-Benzodioxol-5-ylméthyl)-1-pipérazinyl]-6-(2-méthyl-2-propanyl)-2-pyrimidinyl}sulfanyl)méthyl]benzoyl}-3-pipéridinecarboxylate d'éthyle [French] [ACD/IUPAC Name]
3-Piperidinecarboxylic acid, 1-[4-[[[4-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]-6-(1,1-dimethylethyl)-2-pyrimidinyl]thio]methyl]benzoyl]-, ethyl ester [ACD/Index Name]
Ethyl 1-{4-[({4-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]-6-(2-methyl-2-propanyl)-2-pyrimidinyl}sulfanyl)methyl]benzoyl}-3-piperidinecarboxylate [ACD/IUPAC Name]
Ethyl-1-{4-[({4-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]-6-(2-methyl-2-propanyl)-2-pyrimidinyl}sulfanyl)methyl]benzoyl}-3-piperidincarboxylat [German] [ACD/IUPAC Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 790.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 115.0±3.0 kJ/mol
Flash Point: 431.8±32.9 °C
Index of Refraction: 1.646
Molar Refractivity: 183.3±0.4 cm3
#H bond acceptors: 10
#H bond donors: 0
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 2
ACD/LogP: 4.66
ACD/LogD (pH 5.5): 3.38
ACD/BCF (pH 5.5): 101.37
ACD/KOC (pH 5.5): 380.51
ACD/LogD (pH 7.4): 4.71
ACD/BCF (pH 7.4): 2133.93
ACD/KOC (pH 7.4): 8010.05
Polar Surface Area: 123 Å2
Polarizability: 72.7±0.5 10-24cm3
Surface Tension: 66.6±5.0 dyne/cm
Molar Volume: 505.3±5.0 cm3

Click to predict properties on the Chemicalize site


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