6-[3-(4-fluorophenoxymethyl)piperidin-1-yl]pyrimidine-2,4-diamine

• ChemBase ID: 678361
• Molecular Formular: C16H20FN5O
• Molecular Mass: 317.3613032
• Monoisotopic Mass: 317.16518851
• SMILES: n1c(N2CC(COc3ccc(F)cc3)CCC2)cc(nc1N)N
• Canonical SMILES: Fc1ccc(cc1)OCC1CCCN(C1)c1cc(N)nc(n1)N
• InChI: InChI=1S/C16H20FN5O/c17-12-3-5-13(6-4-12)23-10-11-2-1-7-22(9-11)15-8-14(18)20-16(19)21-15/h3-6,8,11H,1-2,7,9-10H2,(H4,18,19,20,21)
• InChIKey: IMAHEVFSFLAUDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[3-(4-fluorophenoxymethyl)piperidin-1-yl]pyrimidine-2,4-diamine
• IUPAC Traditional name: 6-[3-(4-fluorophenoxymethyl)piperidin-1-yl]pyrimidine-2,4-diamine
• Synonyms: 6-{3-[(4-fluorophenoxy)methyl]-1-piperidinyl}-2,4-pyrimidinediamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.082022
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.1924343
• LogD (pH = 7.4): 2.4838622
• Log P: 2.664699
• Molar Refractivity: 90.0445 cm^3
• Polarizability: 32.235386 Å^3
• Polar Surface Area: 90.29 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: 2.51
• LOG S: -3.66
• Polar Surface Area: 90.29 Å^2
• Rotatable Bonds: 4