ChemSpider 2D Image | (2S)-4-[(6-Chloro-2-naphthyl)sulfonyl]-1-{[1-(4-pyridinyl)-4-piperidinyl]methyl}-2-piperazinecarboxylic acid | C26H29ClN4O4S

(2S)-4-[(6-Chloro-2-naphthyl)sulfonyl]-1-{[1-(4-pyridinyl)-4-piperidinyl]methyl}-2-piperazinecarboxylic acid

  • Molecular FormulaC26H29ClN4O4S
  • Average mass529.051 Da
  • Monoisotopic mass528.159790 Da
  • ChemSpider ID393726

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(2S)-4-[(6-Chlor-2-naphthyl)sulfonyl]-1-{[1-(4-pyridinyl)-4-piperidinyl]methyl}-2-piperazincarbonsäure [German] [ACD/IUPAC Name]
(2S)-4-[(6-Chloro-2-naphthyl)sulfonyl]-1-{[1-(4-pyridinyl)-4-piperidinyl]methyl}-2-piperazinecarboxylic acid [ACD/IUPAC Name]
2-Piperazinecarboxylic acid, 4-[(6-chloro-2-naphthalenyl)sulfonyl]-1-[[1-(4-pyridinyl)-4-piperidinyl]methyl]-, (2S)- [ACD/Index Name]
4-[(6-CHLORO-2-NAPHTHALENYL)SULFONYL]-1-[[1-(4-PYRIDINYL)-4-PIPERIDINYL] METHYL]-2-PIPERAZINECARBOXYLIC ACID
Acide (2S)-4-[(6-chloro-2-naphtyl)sulfonyl]-1-{[1-(4-pyridinyl)-4-pipéridinyl]méthyl}-2-pipérazinecarboxylique [French] [ACD/IUPAC Name]
XMG

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

Density: 1.4±0.1 g/cm3
Boiling Point: 746.1±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 114.2±3.0 kJ/mol
Flash Point: 405.0±35.7 °C
Index of Refraction: 1.656
Molar Refractivity: 140.6±0.4 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 4.62
ACD/LogD (pH 5.5): 0.68
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.89
ACD/LogD (pH 7.4): 1.36
ACD/BCF (pH 7.4): 1.55
ACD/KOC (pH 7.4): 9.01
Polar Surface Area: 102 Å2
Polarizability: 55.7±0.5 10-24cm3
Surface Tension: 61.9±3.0 dyne/cm
Molar Volume: 382.7±3.0 cm3

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