ChemSpider 2D Image | 2-Methyl-2-propanyl [(3R,4S)-1-(cyclohexylcarbamoyl)-3-{2-[4-(2-pyridinyl)-1-piperazinyl]ethyl}-4-piperidinyl]acetate | C29H47N5O3

2-Methyl-2-propanyl [(3R,4S)-1-(cyclohexylcarbamoyl)-3-{2-[4-(2-pyridinyl)-1-piperazinyl]ethyl}-4-piperidinyl]acetate

  • Molecular FormulaC29H47N5O3
  • Average mass513.715 Da
  • Monoisotopic mass513.367920 Da
  • ChemSpider ID22806198

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

[(3R,4S)-1-(Cyclohexylcarbamoyl)-3-{2-[4-(2-pyridinyl)-1-pipérazinyl]éthyl}-4-pipéridinyl]acétate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
2-Methyl-2-propanyl [(3R,4S)-1-(cyclohexylcarbamoyl)-3-{2-[4-(2-pyridinyl)-1-piperazinyl]ethyl}-4-piperidinyl]acetate [ACD/IUPAC Name]
2-Methyl-2-propanyl-[(3R,4S)-1-(cyclohexylcarbamoyl)-3-{2-[4-(2-pyridinyl)-1-piperazinyl]ethyl}-4-piperidinyl]acetat [German] [ACD/IUPAC Name]
4-Piperidineacetic acid, 1-[(cyclohexylamino)carbonyl]-3-[2-[4-(2-pyridinyl)-1-piperazinyl]ethyl]-, 1,1-dimethylethyl ester, (3R,4S)- [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: 675.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 99.2±3.0 kJ/mol
Flash Point: 362.2±28.7 °C
Index of Refraction: 1.572
Molar Refractivity: 146.8±0.4 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 4.60
ACD/LogD (pH 5.5): 0.98
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.91
ACD/LogD (pH 7.4): 3.59
ACD/BCF (pH 7.4): 182.18
ACD/KOC (pH 7.4): 762.54
Polar Surface Area: 78 Å2
Polarizability: 58.2±0.5 10-24cm3
Surface Tension: 52.6±5.0 dyne/cm
Molar Volume: 445.8±5.0 cm3

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