ChemSpider 2D Image | 2-[4-({2-[(2R,5R)-2-Cyano-5-ethynyl-1-pyrrolidinyl]-2-oxoethyl}amino)-4-methyl-1-piperidinyl]isonicotinic acid | C21H25N5O3

2-[4-({2-[(2R,5R)-2-Cyano-5-ethynyl-1-pyrrolidinyl]-2-oxoethyl}amino)-4-methyl-1-piperidinyl]isonicotinic acid

  • Molecular FormulaC21H25N5O3
  • Average mass395.455 Da
  • Monoisotopic mass395.195740 Da
  • ChemSpider ID114815631

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

2-[4-({2-[(2R,5R)-2-Cyan-5-ethinyl-1-pyrrolidinyl]-2-oxoethyl}amino)-4-methyl-1-piperidinyl]isonicotinsäure [German] [ACD/IUPAC Name]
2-[4-({2-[(2R,5R)-2-Cyano-5-ethynyl-1-pyrrolidinyl]-2-oxoethyl}amino)-4-methyl-1-piperidinyl]isonicotinic acid [ACD/IUPAC Name]
4-Pyridinecarboxylic acid, 2-[4-[[2-[(2R,5R)-2-cyano-5-ethynyl-1-pyrrolidinyl]-2-oxoethyl]amino]-4-methyl-1-piperidinyl]- [ACD/Index Name]
Acide 2-[4-({2-[(2R,5R)-2-cyano-5-éthynyl-1-pyrrolidinyl]-2-oxoéthyl}amino)-4-méthyl-1-pipéridinyl]isonicotinique [French] [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: 721.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 110.6±3.0 kJ/mol
Flash Point: 390.0±32.9 °C
Index of Refraction: 1.625
Molar Refractivity: 105.4±0.4 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 0.51
ACD/LogD (pH 5.5): -2.47
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.77
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 110 Å2
Polarizability: 41.8±0.5 10-24cm3
Surface Tension: 72.1±5.0 dyne/cm
Molar Volume: 298.2±5.0 cm3

Click to predict properties on the Chemicalize site


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