[1-(4-aminopyrimidin-2-yl)-3-[(2-fluorophenyl)methyl]piperidin-3-yl]methanol

• ChemBase ID: 785537
• Molecular Formular: C17H21FN4O
• Molecular Mass: 316.3732432
• Monoisotopic Mass: 316.16993953
• SMILES: c1(nc(ccn1)N)N1CC(Cc2c(F)cccc2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)c1nccc(n1)N)Cc1ccccc1F
• InChI: InChI=1S/C17H21FN4O/c18-14-5-2-1-4-13(14)10-17(12-23)7-3-9-22(11-17)16-20-8-6-15(19)21-16/h1-2,4-6,8,23H,3,7,9-12H2,(H2,19,20,21)
• InChIKey: UJSUQTLGBLLZDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(4-aminopyrimidin-2-yl)-3-[(2-fluorophenyl)methyl]piperidin-3-yl]methanol
• IUPAC Traditional name: [1-(4-aminopyrimidin-2-yl)-3-[(2-fluorophenyl)methyl]piperidin-3-yl]methanol
• Synonyms: [1-(4-aminopyrimidin-2-yl)-3-(2-fluorobenzyl)piperidin-3-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.059478
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.3734955
• LogD (pH = 7.4): 2.44935
• Log P: 2.63574
• Molar Refractivity: 89.8096 cm^3
• Polarizability: 32.789986 Å^3
• Polar Surface Area: 75.27 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.11
• LOG S: -4.16
• Polar Surface Area: 75.27 Å^2
• Rotatable Bonds: 4