ChemSpider 2D Image | 3-(1,3-Benzothiazol-2-yl)-1-{3-[(3,4-difluorophenyl)amino]-1-piperidinyl}-1-propanone | C21H21F2N3OS

3-(1,3-Benzothiazol-2-yl)-1-{3-[(3,4-difluorophenyl)amino]-1-piperidinyl}-1-propanone

  • Molecular FormulaC21H21F2N3OS
  • Average mass401.473 Da
  • Monoisotopic mass401.137329 Da
  • ChemSpider ID22248481

More details:

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

1-Propanone, 3-(2-benzothiazolyl)-1-[3-[(3,4-difluorophenyl)amino]-1-piperidinyl]- [ACD/Index Name]
3-(1,3-Benzothiazol-2-yl)-1-{3-[(3,4-difluorophenyl)amino]-1-piperidinyl}-1-propanone [ACD/IUPAC Name]
3-(1,3-Benzothiazol-2-yl)-1-{3-[(3,4-difluorophényl)amino]-1-pipéridinyl}-1-propanone [French] [ACD/IUPAC Name]
3-(1,3-Benzothiazol-2-yl)-1-{3-[(3,4-difluorphenyl)amino]-1-piperidinyl}-1-propanon [German] [ACD/IUPAC Name]
1-[3-(1,3-benzothiazol-2-yl)propanoyl]-N-(3,4-difluorophenyl)-3-piperidinamine

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

Density: 1.4±0.1 g/cm3
Boiling Point: 589.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 88.0±3.0 kJ/mol
Flash Point: 310.2±30.1 °C
Index of Refraction: 1.654
Molar Refractivity: 108.5±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.75
ACD/LogD (pH 5.5): 4.29
ACD/BCF (pH 5.5): 1070.42
ACD/KOC (pH 5.5): 5092.01
ACD/LogD (pH 7.4): 4.30
ACD/BCF (pH 7.4): 1098.74
ACD/KOC (pH 7.4): 5226.75
Polar Surface Area: 73 Å2
Polarizability: 43.0±0.5 10-24cm3
Surface Tension: 60.6±3.0 dyne/cm
Molar Volume: 296.2±3.0 cm3

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