4-[3-(2-fluorophenoxymethyl)piperidin-1-yl]-6-methylpyrimidin-2-amine

• ChemBase ID: 422954
• Molecular Formular: C17H21FN4O
• Molecular Mass: 316.3732432
• Monoisotopic Mass: 316.16993953
• SMILES: n1c(N2CC(COc3c(F)cccc3)CCC2)cc(nc1N)C
• Canonical SMILES: Cc1cc(nc(n1)N)N1CCCC(C1)COc1ccccc1F
• InChI: InChI=1S/C17H21FN4O/c1-12-9-16(21-17(19)20-12)22-8-4-5-13(10-22)11-23-15-7-3-2-6-14(15)18/h2-3,6-7,9,13H,4-5,8,10-11H2,1H3,(H2,19,20,21)
• InChIKey: RPZGIQQFKKLSFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(2-fluorophenoxymethyl)piperidin-1-yl]-6-methylpyrimidin-2-amine
• IUPAC Traditional name: 4-[3-(2-fluorophenoxymethyl)piperidin-1-yl]-6-methylpyrimidin-2-amine
• Synonyms: 4-{3-[(2-fluorophenoxy)methyl]piperidin-1-yl}-6-methylpyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.02227
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.1884518
• LogD (pH = 7.4): 2.3246071
• Log P: 3.0305376
• Molar Refractivity: 89.6221 cm^3
• Polarizability: 32.843586 Å^3
• Polar Surface Area: 64.27 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.27
• LOG S: -4.77
• Polar Surface Area: 64.27 Å^2
• Rotatable Bonds: 4