[1-(pyrazine-2-carbonyl)-4-{[2-(trifluoromethyl)phenyl]methyl}piperidin-4-yl]methanol

• ChemBase ID: 346049
• Molecular Formular: C19H20F3N3O2
• Molecular Mass: 379.3762096
• Monoisotopic Mass: 379.15076156
• SMILES: C(=O)(N1CCC(Cc2c(C(F)(F)F)cccc2)(CC1)CO)c1nccnc1
• Canonical SMILES: OCC1(CCN(CC1)C(=O)c1cnccn1)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C19H20F3N3O2/c20-19(21,22)15-4-2-1-3-14(15)11-18(13-26)5-9-25(10-6-18)17(27)16-12-23-7-8-24-16/h1-4,7-8,12,26H,5-6,9-11,13H2
• InChIKey: UUZLQFPDUVQJJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(pyrazine-2-carbonyl)-4-{[2-(trifluoromethyl)phenyl]methyl}piperidin-4-yl]methanol
• IUPAC Traditional name: [1-(pyrazine-2-carbonyl)-4-{[2-(trifluoromethyl)phenyl]methyl}piperidin-4-yl]methanol
• Synonyms: {1-(2-pyrazinylcarbonyl)-4-[2-(trifluoromethyl)benzyl]-4-piperidinyl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.094894
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8346257
• LogD (pH = 7.4): 1.834626
• Log P: 1.8346261
• Molar Refractivity: 93.8541 cm^3
• Polarizability: 34.803936 Å^3
• Polar Surface Area: 66.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.1
• LOG S: -3.93
• Polar Surface Area: 66.32 Å^2
• Rotatable Bonds: 4