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

• ChemBase ID: 444813
• Molecular Formular: C19H21FN2O3
• Molecular Mass: 344.3800432
• Monoisotopic Mass: 344.15362076
• SMILES: C(=O)(c1c(cc(nc1)O)O)N1CC(CCc2ccc(F)cc2)CCC1
• Canonical SMILES: Fc1ccc(cc1)CCC1CCCN(C1)C(=O)c1cnc(cc1O)O
• InChI: InChI=1S/C19H21FN2O3/c20-15-7-5-13(6-8-15)3-4-14-2-1-9-22(12-14)19(25)16-11-21-18(24)10-17(16)23/h5-8,10-11,14H,1-4,9,12H2,(H2,21,23,24)
• InChIKey: BDNFDRPSVSBOBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.80544
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.071662
• LogD (pH = 7.4): 4.0555024
• Log P: 4.071875
• Molar Refractivity: 93.1752 cm^3
• Polarizability: 34.855717 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: 0.52
• LOG S: -2.15
• Polar Surface Area: 73.66 Å^2
• Rotatable Bonds: 4