1-[4-(hydroxymethyl)-4-{[3-(trifluoromethyl)phenyl]methyl}piperidin-1-yl]-2-(pyrimidin-2-ylsulfanyl)ethan-1-one

• ChemBase ID: 668277
• Molecular Formular: C20H22F3N3O2S
• Molecular Mass: 425.4677896
• Monoisotopic Mass: 425.13848262
• SMILES: C(c1cc(CC2(CCN(C(=O)CSc3ncccn3)CC2)CO)ccc1)(F)(F)F
• Canonical SMILES: OCC1(CCN(CC1)C(=O)CSc1ncccn1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C20H22F3N3O2S/c21-20(22,23)16-4-1-3-15(11-16)12-19(14-27)5-9-26(10-6-19)17(28)13-29-18-24-7-2-8-25-18/h1-4,7-8,11,27H,5-6,9-10,12-14H2
• InChIKey: UEOIZUIEUXTNKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(hydroxymethyl)-4-{[3-(trifluoromethyl)phenyl]methyl}piperidin-1-yl]-2-(pyrimidin-2-ylsulfanyl)ethan-1-one
• IUPAC Traditional name: 1-[4-(hydroxymethyl)-4-{[3-(trifluoromethyl)phenyl]methyl}piperidin-1-yl]-2-(pyrimidin-2-ylsulfanyl)ethanone
• Synonyms: {1-[(2-pyrimidinylthio)acetyl]-4-[3-(trifluoromethyl)benzyl]-4-piperidinyl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.094814
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.7766154
• LogD (pH = 7.4): 2.776679
• Log P: 2.7766798
• Molar Refractivity: 106.8851 cm^3
• Polarizability: 39.898098 Å^3
• Polar Surface Area: 66.32 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.14
• LOG S: -4.74
• Polar Surface Area: 66.32 Å^2
• Rotatable Bonds: 6