4-(4,4-difluoropiperidin-1-yl)-2-methyl-5-propylpyrimidine

• ChemBase ID: 749605
• Molecular Formular: C13H19F2N3
• Molecular Mass: 255.3068664
• Monoisotopic Mass: 255.15470406
• SMILES: c1(nc(ncc1CCC)C)N1CCC(CC1)(F)F
• Canonical SMILES: CCCc1cnc(nc1N1CCC(CC1)(F)F)C
• InChI: InChI=1S/C13H19F2N3/c1-3-4-11-9-16-10(2)17-12(11)18-7-5-13(14,15)6-8-18/h9H,3-8H2,1-2H3
• InChIKey: UHVNPHMRDQNMIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4,4-difluoropiperidin-1-yl)-2-methyl-5-propylpyrimidine
• IUPAC Traditional name: 4-(4,4-difluoropiperidin-1-yl)-2-methyl-5-propylpyrimidine
• Synonyms: 4-(4,4-difluoropiperidin-1-yl)-2-methyl-5-propylpyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.948116
• LogD (pH = 7.4): 3.5704727
• Log P: 3.5898082
• Molar Refractivity: 67.9346 cm^3
• Polarizability: 24.828938 Å^3
• Polar Surface Area: 29.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.23
• LOG S: -3.82
• Polar Surface Area: 29.02 Å^2
• Rotatable Bonds: 3