5-{3-[2-(2,4-difluorophenyl)ethyl]piperidine-1-carbonyl}pyridine-2,4-diol

• ChemBase ID: 329109
• Molecular Formular: C19H20F2N2O3
• Molecular Mass: 362.3705064
• Monoisotopic Mass: 362.14419895
• SMILES: C(=O)(c1c(cc(nc1)O)O)N1CC(CCc2c(cc(cc2)F)F)CCC1
• Canonical SMILES: Fc1ccc(c(c1)F)CCC1CCCN(C1)C(=O)c1cnc(cc1O)O
• InChI: InChI=1S/C19H20F2N2O3/c20-14-6-5-13(16(21)8-14)4-3-12-2-1-7-23(11-12)19(26)15-10-22-18(25)9-17(15)24/h5-6,8-10,12H,1-4,7,11H2,(H2,22,24,25)
• InChIKey: IWMWJRODQVLMRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{3-[2-(2,4-difluorophenyl)ethyl]piperidine-1-carbonyl}pyridine-2,4-diol
• IUPAC Traditional name: 5-{3-[2-(2,4-difluorophenyl)ethyl]piperidine-1-carbonyl}pyridine-2,4-diol
• Synonyms: 5-({3-[2-(2,4-difluorophenyl)ethyl]-1-piperidinyl}carbonyl)-2,4-pyridinediol

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.80544
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.2143636
• LogD (pH = 7.4): 4.198204
• Log P: 4.2145767
• Molar Refractivity: 93.3916 cm^3
• Polarizability: 34.601128 Å^3
• Polar Surface Area: 73.66 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.61
• LOG S: -2.36
• Polar Surface Area: 73.66 Å^2
• Rotatable Bonds: 4