(2R)-2-hydroxy-1-{4-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl}-2-phenylethan-1-one

• ChemBase ID: 601170
• Molecular Formular: C18H19F3N4O2
• Molecular Mass: 380.3642696
• Monoisotopic Mass: 380.14601053
• SMILES: c1(nc(C(F)(F)F)cc(n1)C)N1CCN(C(=O)[C@@H](c2ccccc2)O)CC1
• Canonical SMILES: Cc1nc(nc(c1)C(F)(F)F)N1CCN(CC1)C(=O)[C@@H](c1ccccc1)O
• InChI: InChI=1S/C18H19F3N4O2/c1-12-11-14(18(19,20)21)23-17(22-12)25-9-7-24(8-10-25)16(27)15(26)13-5-3-2-4-6-13/h2-6,11,15,26H,7-10H2,1H3/t15-/m1/s1
• InChIKey: ZRZKAFLDSHOGRH-OAHLLOKOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-hydroxy-1-{4-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl}-2-phenylethan-1-one
• IUPAC Traditional name: (2R)-2-hydroxy-1-{4-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl}-2-phenylethanone
• Synonyms: (1R)-2-{4-[4-methyl-6-(trifluoromethyl)-2-pyrimidinyl]-1-piperazinyl}-2-oxo-1-phenylethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.450876
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.4223864
• LogD (pH = 7.4): 2.424795
• Log P: 2.4248295
• Molar Refractivity: 93.6715 cm^3
• Polarizability: 34.351624 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.89
• LOG S: -4.44
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 4