ChemSpider 2D Image | 2-[(4-{6-[(4-Cyano-2-fluorobenzyl)oxy]-2-pyridinyl}-1-piperidinyl)methyl]-1-[(2S)-2-oxetanylmethyl]-1H-benzimidazole-6-carboxylic acid | C31H30FN5O4

2-[(4-{6-[(4-Cyano-2-fluorobenzyl)oxy]-2-pyridinyl}-1-piperidinyl)methyl]-1-[(2S)-2-oxetanylmethyl]-1H-benzimidazole-6-carboxylic acid

  • Molecular FormulaC31H30FN5O4
  • Average mass555.599 Da
  • Monoisotopic mass555.228210 Da
  • ChemSpider ID81367976

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

1H-Benzimidazole-6-carboxylic acid, 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-1-piperidinyl]methyl]-1-[(2S)-2-oxetanylmethyl]- [ACD/Index Name]
2-[(4-{6-[(4-Cyan-2-fluorbenzyl)oxy]-2-pyridinyl}-1-piperidinyl)methyl]-1-[(2S)-2-oxetanylmethyl]-1H-benzimidazol-6-carbonsäure [German] [ACD/IUPAC Name]
2-[(4-{6-[(4-Cyano-2-fluorobenzyl)oxy]-2-pyridinyl}-1-piperidinyl)methyl]-1-[(2S)-2-oxetanylmethyl]-1H-benzimidazole-6-carboxylic acid [ACD/IUPAC Name]
2-[(4-{6-[(4-cyano-2-fluorophenyl)methoxy]pyridin-2-yl}piperidin-1-yl)methyl]-1-{[(2S)-oxetan-2-yl]methyl}-1H-1,3-benzodiazole-6-carboxylic acid
2-[(4-{6-[(4-cyano-2-fluorophenyl)methoxy]pyridin-2-yl}piperidin-1-yl)methyl]-3-[(2S)-oxetan-2-ylmethyl]-1,3-benzodiazole-5-carboxylic acid
2-[[4-[6-[(4-Cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-1-piperidinyl]methyl]-1-[(2S)-2-oxetanylmethyl]-1H-benzimidazole-6-carboxylic acid
2230198-02-2 [RN]
Acide 2-[(4-{6-[(4-cyano-2-fluorobenzyl)oxy]-2-pyridinyl}-1-pipéridinyl)méthyl]-1-[(2S)-2-oxétanylméthyl]-1H-benzimidazole-6-carboxylique [French] [ACD/IUPAC Name]
2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]pyridin-2-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
2230198-02-2 (free acid)
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point: 782.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 119.4±3.0 kJ/mol
Flash Point: 427.1±32.9 °C
Index of Refraction: 1.680
Molar Refractivity: 150.4±0.5 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 3.62
ACD/LogD (pH 5.5): 1.97
ACD/BCF (pH 5.5): 5.42
ACD/KOC (pH 5.5): 27.16
ACD/LogD (pH 7.4): 1.45
ACD/BCF (pH 7.4): 1.64
ACD/KOC (pH 7.4): 8.24
Polar Surface Area: 114 Å2
Polarizability: 59.6±0.5 10-24cm3
Surface Tension: 55.8±7.0 dyne/cm
Molar Volume: 397.9±7.0 cm3

Click to predict properties on the Chemicalize site


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