ChemSpider 2D Image | [3-({[4-Chloro-6-(1-piperidinyl)-2-pyrimidinyl]sulfanyl}methyl)phenyl][4-(4-nitrophenyl)-1-piperazinyl]methanone | C27H29ClN6O3S

[3-({[4-Chloro-6-(1-piperidinyl)-2-pyrimidinyl]sulfanyl}methyl)phenyl][4-(4-nitrophenyl)-1-piperazinyl]methanone

  • Molecular FormulaC27H29ClN6O3S
  • Average mass553.076 Da
  • Monoisotopic mass552.171021 Da
  • ChemSpider ID3172222

More details:

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

[3-({[4-Chlor-6-(1-piperidinyl)-2-pyrimidinyl]sulfanyl}methyl)phenyl][4-(4-nitrophenyl)-1-piperazinyl]methanon [German] [ACD/IUPAC Name]
[3-({[4-Chloro-6-(1-piperidinyl)-2-pyrimidinyl]sulfanyl}methyl)phenyl][4-(4-nitrophenyl)-1-piperazinyl]methanone [ACD/IUPAC Name]
[3-({[4-Chloro-6-(1-pipéridinyl)-2-pyrimidinyl]sulfanyl}méthyl)phényl][4-(4-nitrophényl)-1-pipérazinyl]méthanone [French] [ACD/IUPAC Name]
Methanone, [3-[[[4-chloro-6-(1-piperidinyl)-2-pyrimidinyl]thio]methyl]phenyl][4-(4-nitrophenyl)-1-piperazinyl]- [ACD/Index Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 787.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 114.5±3.0 kJ/mol
Flash Point: 429.9±32.9 °C
Index of Refraction: 1.698
Molar Refractivity: 149.3±0.4 cm3
#H bond acceptors: 9
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 4.58
ACD/LogD (pH 5.5): 4.54
ACD/BCF (pH 5.5): 1656.10
ACD/KOC (pH 5.5): 7010.35
ACD/LogD (pH 7.4): 4.54
ACD/BCF (pH 7.4): 1657.15
ACD/KOC (pH 7.4): 7014.82
Polar Surface Area: 124 Å2
Polarizability: 59.2±0.5 10-24cm3
Surface Tension: 78.3±5.0 dyne/cm
Molar Volume: 387.1±5.0 cm3

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