1-(2-amino-6-methoxypyrimidin-4-yl)-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol

• ChemBase ID: 783318
• Molecular Formular: C17H19F3N4O2
• Molecular Mass: 368.3535696
• Monoisotopic Mass: 368.14601053
• SMILES: n1c(N2CCC(c3cc(C(F)(F)F)ccc3)(CC2)O)cc(nc1N)OC
• Canonical SMILES: COc1nc(N)nc(c1)N1CCC(CC1)(O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C17H19F3N4O2/c1-26-14-10-13(22-15(21)23-14)24-7-5-16(25,6-8-24)11-3-2-4-12(9-11)17(18,19)20/h2-4,9-10,25H,5-8H2,1H3,(H2,21,22,23)
• InChIKey: FEONLSUHSMNARX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-amino-6-methoxypyrimidin-4-yl)-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol
• IUPAC Traditional name: 1-(2-amino-6-methoxypyrimidin-4-yl)-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol
• Synonyms: 1-(2-amino-6-methoxy-4-pyrimidinyl)-4-[3-(trifluoromethyl)phenyl]-4-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.928486
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.559765
• LogD (pH = 7.4): 2.7625203
• Log P: 2.883033
• Molar Refractivity: 93.0877 cm^3
• Polarizability: 33.191216 Å^3
• Polar Surface Area: 84.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.91
• LOG S: -4.37
• Polar Surface Area: 84.5 Å^2
• Rotatable Bonds: 4