ChemSpider 2D Image | Ethyl (2R)-4-[(6-chloro-2-naphthyl)sulfonyl]-6-oxo-1-{[1-(4-pyridinyl)-4-piperidinyl]methyl}-2-piperazinecarboxylate | C28H31ClN4O5S

Ethyl (2R)-4-[(6-chloro-2-naphthyl)sulfonyl]-6-oxo-1-{[1-(4-pyridinyl)-4-piperidinyl]methyl}-2-piperazinecarboxylate

  • Molecular FormulaC28H31ClN4O5S
  • Average mass571.088 Da
  • Monoisotopic mass570.170349 Da
  • ChemSpider ID4451520
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

(2R)-4-[(6-CHLORO-2-NAPHTHALENYL)SULFONYL]-6-OXO-1-[[1-(4-PYRIDINYL)-4-PIPERIDINYL]METHYL]-2-PIPERAZINECARBOXYLIC ACID ETHYL ESTER
(2R)-4-[(6-Chloro-2-naphtyl)sulfonyl]-6-oxo-1-{[1-(4-pyridinyl)-4-pipéridinyl]méthyl}-2-pipérazinecarboxylate d'éthyle [French] [ACD/IUPAC Name]
2-Piperazinecarboxylic acid, 4-[(6-chloro-2-naphthalenyl)sulfonyl]-6-oxo-1-[[1-(4-pyridinyl)-4-piperidinyl]methyl]-, ethyl ester, (2R)- [ACD/Index Name]
Ethyl (2R)-4-[(6-chloro-2-naphthyl)sulfonyl]-6-oxo-1-{[1-(4-pyridinyl)-4-piperidinyl]methyl}-2-piperazinecarboxylate [ACD/IUPAC Name]
Ethyl-(2R)-4-[(6-chlor-2-naphthyl)sulfonyl]-6-oxo-1-{[1-(4-pyridinyl)-4-piperidinyl]methyl}-2-piperazincarboxylat [German] [ACD/IUPAC Name]
XMD

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

Density: 1.4±0.1 g/cm3
Boiling Point: 768.8±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 111.9±3.0 kJ/mol
Flash Point: 418.7±35.7 °C
Index of Refraction: 1.632
Molar Refractivity: 150.2±0.4 cm3
#H bond acceptors: 9
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 4.72
ACD/LogD (pH 5.5): 1.93
ACD/BCF (pH 5.5): 4.32
ACD/KOC (pH 5.5): 19.32
ACD/LogD (pH 7.4): 1.97
ACD/BCF (pH 7.4): 4.76
ACD/KOC (pH 7.4): 21.31
Polar Surface Area: 109 Å2
Polarizability: 59.5±0.5 10-24cm3
Surface Tension: 58.1±3.0 dyne/cm
Molar Volume: 421.1±3.0 cm3

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