4-{3-[2-(3-fluorophenyl)ethyl]piperidin-1-yl}-6-methylpyrimidin-2-amine

• ChemBase ID: 576295
• Molecular Formular: C18H23FN4
• Molecular Mass: 314.4004232
• Monoisotopic Mass: 314.19067498
• SMILES: n1c(N2CC(CCc3cc(F)ccc3)CCC2)cc(nc1N)C
• Canonical SMILES: Fc1cccc(c1)CCC1CCCN(C1)c1cc(C)nc(n1)N
• InChI: InChI=1S/C18H23FN4/c1-13-10-17(22-18(20)21-13)23-9-3-5-15(12-23)8-7-14-4-2-6-16(19)11-14/h2,4,6,10-11,15H,3,5,7-9,12H2,1H3,(H2,20,21,22)
• InChIKey: SHPHLKHOEFEZEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{3-[2-(3-fluorophenyl)ethyl]piperidin-1-yl}-6-methylpyrimidin-2-amine
• IUPAC Traditional name: 4-{3-[2-(3-fluorophenyl)ethyl]piperidin-1-yl}-6-methylpyrimidin-2-amine
• Synonyms: 4-{3-[2-(3-fluorophenyl)ethyl]-1-piperidinyl}-6-methyl-2-pyrimidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.022396
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.272206
• LogD (pH = 7.4): 3.407912
• Log P: 4.1144495
• Molar Refractivity: 92.8293 cm^3
• Polarizability: 33.910107 Å^3
• Polar Surface Area: 55.04 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.31
• LOG S: -5.17
• Polar Surface Area: 55.04 Å^2
• Rotatable Bonds: 4