ChemSpider 2D Image | N-{[2-(4-Benzyl-1-piperidinyl)-4-{2-[4-(2-methyl-2-propanyl)phenyl]ethyl}-5-pyrimidinyl]carbonyl}-N-(2-phenylethyl)-beta-alanine | C40H48N4O3

N-{[2-(4-Benzyl-1-piperidinyl)-4-{2-[4-(2-methyl-2-propanyl)phenyl]ethyl}-5-pyrimidinyl]carbonyl}-N-(2-phenylethyl)-β-alanine

  • Molecular FormulaC40H48N4O3
  • Average mass632.834 Da
  • Monoisotopic mass632.372620 Da
  • ChemSpider ID68735579

More details:

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

N-{[2-(4-Benzyl-1-piperidinyl)-4-{2-[4-(2-methyl-2-propanyl)phenyl]ethyl}-5-pyrimidinyl]carbonyl}-N-(2-phenylethyl)-β-alanin [German] [ACD/IUPAC Name]
N-{[2-(4-Benzyl-1-piperidinyl)-4-{2-[4-(2-methyl-2-propanyl)phenyl]ethyl}-5-pyrimidinyl]carbonyl}-N-(2-phenylethyl)-β-alanine [ACD/IUPAC Name]
N-{[2-(4-Benzyl-1-pipéridinyl)-4-{2-[4-(2-méthyl-2-propanyl)phényl]éthyl}-5-pyrimidinyl]carbonyl}-N-(2-phényléthyl)-β-alanine [French] [ACD/IUPAC Name]
β-Alanine, N-[[4-[2-[4-(1,1-dimethylethyl)phenyl]ethyl]-2-[4-(phenylmethyl)-1-piperidinyl]-5-pyrimidinyl]carbonyl]-N-(2-phenylethyl)- [ACD/Index Name]
3-{1-[2-(4-BENZYLPIPERIDIN-1-YL)-4-[2-(4-TERT-BUTYLPHENYL)ETHYL]PYRIMIDIN-5-YL]-N-(2-PHENYLETHYL)FORMAMIDO}PROPANOIC ACID

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

Density: 1.2±0.1 g/cm3
Boiling Point: 810.8±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.0 mmHg at 25°C
Enthalpy of Vaporization: 123.6±3.0 kJ/mol
Flash Point: 444.2±37.1 °C
Index of Refraction: 1.600
Molar Refractivity: 187.2±0.3 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 2
ACD/LogP: 8.99
ACD/LogD (pH 5.5): 6.56
ACD/BCF (pH 5.5): 24404.73
ACD/KOC (pH 5.5): 17687.38
ACD/LogD (pH 7.4): 4.89
ACD/BCF (pH 7.4): 523.32
ACD/KOC (pH 7.4): 379.27
Polar Surface Area: 87 Å2
Polarizability: 74.2±0.5 10-24cm3
Surface Tension: 53.2±3.0 dyne/cm
Molar Volume: 546.8±3.0 cm3

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