3-{[4-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-2-yl]amino}phenol

• ChemBase ID: 618553
• Molecular Formular: C16H18F2N4O
• Molecular Mass: 320.3371264
• Monoisotopic Mass: 320.14486766
• SMILES: n1c(nc(cc1N1CCC(CC1)(F)F)C)Nc1cc(O)ccc1
• Canonical SMILES: Oc1cccc(c1)Nc1nc(cc(n1)C)N1CCC(CC1)(F)F
• InChI: InChI=1S/C16H18F2N4O/c1-11-9-14(22-7-5-16(17,18)6-8-22)21-15(19-11)20-12-3-2-4-13(23)10-12/h2-4,9-10,23H,5-8H2,1H3,(H,19,20,21)
• InChIKey: DYJDWUSSYHSNLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[4-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-2-yl]amino}phenol
• IUPAC Traditional name: 3-{[4-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-2-yl]amino}phenol
• Synonyms: 3-{[4-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-2-yl]amino}phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.630742
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.6825547
• LogD (pH = 7.4): 3.7008202
• Log P: 3.7684774
• Molar Refractivity: 84.0716 cm^3
• Polarizability: 30.735254 Å^3
• Polar Surface Area: 61.28 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.93
• LOG S: -4.21
• Polar Surface Area: 61.28 Å^2
• Rotatable Bonds: 3