N-{[2-(diethylamino)pyridin-3-yl]methyl}-4,4,4-trifluorobutanamide

• ChemBase ID: 689054
• Molecular Formular: C14H20F3N3O
• Molecular Mass: 303.3233096
• Monoisotopic Mass: 303.15584694
• SMILES: c1(c(CNC(=O)CCC(F)(F)F)cccn1)N(CC)CC
• Canonical SMILES: CCN(c1ncccc1CNC(=O)CCC(F)(F)F)CC
• InChI: InChI=1S/C14H20F3N3O/c1-3-20(4-2)13-11(6-5-9-18-13)10-19-12(21)7-8-14(15,16)17/h5-6,9H,3-4,7-8,10H2,1-2H3,(H,19,21)
• InChIKey: QRQRICMQCRBCIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(diethylamino)pyridin-3-yl]methyl}-4,4,4-trifluorobutanamide
• IUPAC Traditional name: N-{[2-(diethylamino)pyridin-3-yl]methyl}-4,4,4-trifluorobutanamide
• Synonyms: N-{[2-(diethylamino)-3-pyridinyl]methyl}-4,4,4-trifluorobutanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.917189
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7497143
• LogD (pH = 7.4): 2.4268515
• Log P: 2.4515717
• Molar Refractivity: 76.0688 cm^3
• Polarizability: 27.644966 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 1.69
• LOG S: -3.62
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 4