ChemSpider 2D Image | 2-({4-[(3R,5S)-3,5-Dimethyl-1-piperidinyl]-3-phenoxybenzoyl}amino)benzoic acid | C27H28N2O4

2-({4-[(3R,5S)-3,5-Dimethyl-1-piperidinyl]-3-phenoxybenzoyl}amino)benzoic acid

  • Molecular FormulaC27H28N2O4
  • Average mass444.522 Da
  • Monoisotopic mass444.204895 Da
  • ChemSpider ID25057929
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

2-({4-[(3R,5S)-3,5-Dimethyl-1-piperidinyl]-3-phenoxybenzoyl}amino)benzoesäure [German] [ACD/IUPAC Name]
2-({4-[(3R,5S)-3,5-Dimethyl-1-piperidinyl]-3-phenoxybenzoyl}amino)benzoic acid [ACD/IUPAC Name]
2-[({4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-3-phenoxyphenyl}carbonyl)amino]benzoic acid
Acide 2-({4-[(3R,5S)-3,5-diméthyl-1-pipéridinyl]-3-phénoxybenzoyl}amino)benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 2-[[4-[(3R,5S)-3,5-dimethyl-1-piperidinyl]-3-phenoxybenzoyl]amino]- [ACD/Index Name]
B83

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 564.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 89.2±3.0 kJ/mol
Flash Point: 294.9±30.1 °C
Index of Refraction: 1.624
Molar Refractivity: 128.4±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 7.40
ACD/LogD (pH 5.5): 3.86
ACD/BCF (pH 5.5): 155.49
ACD/KOC (pH 5.5): 318.13
ACD/LogD (pH 7.4): 2.90
ACD/BCF (pH 7.4): 16.93
ACD/KOC (pH 7.4): 34.63
Polar Surface Area: 79 Å2
Polarizability: 50.9±0.5 10-24cm3
Surface Tension: 51.7±3.0 dyne/cm
Molar Volume: 363.7±3.0 cm3

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