ChemSpider 2D Image | TERT-BUTYL 4-{[(3-CYANOPYRIDIN-2-YL)SULFANYL]METHYL}PIPERIDINE-1-CARBOXYLATE | C17H23N3O2S

TERT-BUTYL 4-{[(3-CYANOPYRIDIN-2-YL)SULFANYL]METHYL}PIPERIDINE-1-CARBOXYLATE

  • Molecular FormulaC17H23N3O2S
  • Average mass333.448 Da
  • Monoisotopic mass333.151093 Da
  • ChemSpider ID28539335

More details:

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

1353981-30-2 [RN]
1-Piperidinecarboxylic acid, 4-[[(3-cyano-2-pyridinyl)thio]methyl]-, 1,1-dimethylethyl ester [ACD/Index Name]
2-Methyl-2-propanyl 4-{[(3-cyano-2-pyridinyl)sulfanyl]methyl}-1-piperidinecarboxylate [ACD/IUPAC Name]
2-Methyl-2-propanyl-4-{[(3-cyan-2-pyridinyl)sulfanyl]methyl}-1-piperidincarboxylat [German] [ACD/IUPAC Name]
4-{[(3-Cyano-2-pyridinyl)sulfanyl]méthyl}-1-pipéridinecarboxylate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
TERT-BUTYL 4-{[(3-CYANOPYRIDIN-2-YL)SULFANYL]METHYL}PIPERIDINE-1-CARBOXYLATE
4-(3-Cyano-pyridin-2-ylsulfanylmeth yl)-piperidine-1-carboxylic acid te rt-butyl ester
4-(3-Cyanopyridin-2-ylsulfanylmethyl)piperidine-1-carboxylic acid tert-butyl ester
4-(3-Cyano-pyridin-2-ylsulfanylmethyl)piperidine-1-carboxylic acid tert-butyl ester
4-(3-Cyano-pyridin-2-ylsulfanylmethyl)-piperidine-1-carboxylic acid tert-butyl ester
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 477.5±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.1±3.0 kJ/mol
Flash Point: 242.6±24.6 °C
Index of Refraction: 1.573
Molar Refractivity: 91.8±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.17
ACD/LogD (pH 5.5): 3.23
ACD/BCF (pH 5.5): 168.68
ACD/KOC (pH 5.5): 1366.93
ACD/LogD (pH 7.4): 3.23
ACD/BCF (pH 7.4): 168.68
ACD/KOC (pH 7.4): 1366.93
Polar Surface Area: 92 Å2
Polarizability: 36.4±0.5 10-24cm3
Surface Tension: 54.4±5.0 dyne/cm
Molar Volume: 278.6±5.0 cm3

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