2-{3-[3-(trifluoromethyl)benzoyl]piperidine-1-carbonyl}pyridin-3-ol

• ChemBase ID: 528657
• Molecular Formular: C19H17F3N2O3
• Molecular Mass: 378.3450896
• Monoisotopic Mass: 378.11912707
• SMILES: C(=O)(c1ncccc1O)N1CC(C(=O)c2cc(C(F)(F)F)ccc2)CCC1
• Canonical SMILES: O=C(c1cccc(c1)C(F)(F)F)C1CCCN(C1)C(=O)c1ncccc1O
• InChI: InChI=1S/C19H17F3N2O3/c20-19(21,22)14-6-1-4-12(10-14)17(26)13-5-3-9-24(11-13)18(27)16-15(25)7-2-8-23-16/h1-2,4,6-8,10,13,25H,3,5,9,11H2
• InChIKey: YLYCZTUPXRSKJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3-[3-(trifluoromethyl)benzoyl]piperidine-1-carbonyl}pyridin-3-ol
• IUPAC Traditional name: 2-{3-[3-(trifluoromethyl)benzoyl]piperidine-1-carbonyl}pyridin-3-ol
• Synonyms: {1-[(3-hydroxypyridin-2-yl)carbonyl]piperidin-3-yl}[3-(trifluoromethyl)phenyl]methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.5227904
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.6428988
• LogD (pH = 7.4): 3.410205
• Log P: 3.6469564
• Molar Refractivity: 92.4005 cm^3
• Polarizability: 34.006657 Å^3
• Polar Surface Area: 70.5 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: 3.19
• LOG S: -4.68
• Polar Surface Area: 70.5 Å^2
• Rotatable Bonds: 3