ChemSpider 2D Image | (3-{(1R)-3-(3-Pyridinyl)-1-[({(2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]-2-piperidinyl}carbonyl)oxy]propyl}phenoxy)acetic acid | C35H42N2O9

(3-{(1R)-3-(3-Pyridinyl)-1-[({(2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]-2-piperidinyl}carbonyl)oxy]propyl}phenoxy)acetic acid

  • Molecular FormulaC35H42N2O9
  • Average mass634.716 Da
  • Monoisotopic mass634.289001 Da
  • ChemSpider ID23193778

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(3-{(1R)-3-(3-Pyridinyl)-1-[({(2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]-2-piperidinyl}carbonyl)oxy]propyl}phenoxy)acetic acid [ACD/IUPAC Name]
(3-{(1R)-3-(3-Pyridinyl)-1-[({(2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]-2-piperidinyl}carbonyl)oxy]propyl}phenoxy)essigsäure [German] [ACD/IUPAC Name]
(3-{(1R)-3-(pyridin-3-yl)-1-[({(2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidin-2-yl}carbonyl)oxy]propyl}phenoxy)acetic acid
2-Piperidinecarboxylic acid, 1-[(2S)-1-oxo-2-(3,4,5-trimethoxyphenyl)butyl]-, (1R)-1-[3-(carboxymethoxy)phenyl]-3-(3-pyridinyl)propyl ester, (2S)- [ACD/Index Name]
Acide (3-{(1R)-3-(3-pyridinyl)-1-[({(2S)-1-[(2S)-2-(3,4,5-triméthoxyphényl)butanoyl]-2-pipéridinyl}carbonyl)oxy]propyl}phénoxy)acétique [French] [ACD/IUPAC Name]
(S)-1-[(S)-2-(3,4,5-Trimethoxy-phenyl)-butyryl]-piperidine-2-carboxylic acid (R)-1-(3-carboxymethoxy-phenyl)-3-pyridin-3-yl-propyl ester
CHEMBL108296

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 793.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization: 121.1±3.0 kJ/mol
Flash Point: 433.8±32.9 °C
Index of Refraction: 1.571
Molar Refractivity: 169.8±0.3 cm3
#H bond acceptors: 11
#H bond donors: 1
#Freely Rotating Bonds: 16
#Rule of 5 Violations: 2
ACD/LogP: 4.24
ACD/LogD (pH 5.5): 1.81
ACD/BCF (pH 5.5): 3.73
ACD/KOC (pH 5.5): 18.54
ACD/LogD (pH 7.4): 0.63
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.21
Polar Surface Area: 134 Å2
Polarizability: 67.3±0.5 10-24cm3
Surface Tension: 51.9±3.0 dyne/cm
Molar Volume: 516.4±3.0 cm3

Click to predict properties on the Chemicalize site


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