3-{3-[2-(2,6-difluorophenyl)ethyl]piperidine-1-carbonyl}pyridin-2-ol

• ChemBase ID: 751408
• Molecular Formular: C19H20F2N2O2
• Molecular Mass: 346.3711064
• Monoisotopic Mass: 346.14928433
• SMILES: C(=O)(N1CC(CCc2c(F)cccc2F)CCC1)c1c(nccc1)O
• Canonical SMILES: Fc1cccc(c1CCC1CCCN(C1)C(=O)c1cccnc1O)F
• InChI: InChI=1S/C19H20F2N2O2/c20-16-6-1-7-17(21)14(16)9-8-13-4-3-11-23(12-13)19(25)15-5-2-10-22-18(15)24/h1-2,5-7,10,13H,3-4,8-9,11-12H2,(H,22,24)
• InChIKey: PZKYNLSFVWDRLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{3-[2-(2,6-difluorophenyl)ethyl]piperidine-1-carbonyl}pyridin-2-ol
• IUPAC Traditional name: 3-{3-[2-(2,6-difluorophenyl)ethyl]piperidine-1-carbonyl}pyridin-2-ol
• Synonyms: 3-({3-[2-(2,6-difluorophenyl)ethyl]-1-piperidinyl}carbonyl)-2-pyridinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.017829
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.5181103
• LogD (pH = 7.4): 4.517111
• Log P: 4.518142
• Molar Refractivity: 91.4107 cm^3
• Polarizability: 33.947186 Å^3
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.25
• LOG S: -3.65
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 4