2-({3-[2-(2-fluorophenyl)ethyl]piperidin-1-yl}methyl)-5-methoxypyridin-4-ol

• ChemBase ID: 700981
• Molecular Formular: C20H25FN2O2
• Molecular Mass: 344.4231032
• Monoisotopic Mass: 344.19000627
• SMILES: N1(Cc2ncc(c(c2)O)OC)CC(CCc2c(F)cccc2)CCC1
• Canonical SMILES: COc1cnc(cc1O)CN1CCCC(C1)CCc1ccccc1F
• InChI: InChI=1S/C20H25FN2O2/c1-25-20-12-22-17(11-19(20)24)14-23-10-4-5-15(13-23)8-9-16-6-2-3-7-18(16)21/h2-3,6-7,11-12,15H,4-5,8-10,13-14H2,1H3,(H,22,24)
• InChIKey: FGQRADUSWQMHNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({3-[2-(2-fluorophenyl)ethyl]piperidin-1-yl}methyl)-5-methoxypyridin-4-ol
• IUPAC Traditional name: 2-({3-[2-(2-fluorophenyl)ethyl]piperidin-1-yl}methyl)-5-methoxypyridin-4-ol
• Synonyms: 2-({3-[2-(2-fluorophenyl)ethyl]-1-piperidinyl}methyl)-5-methoxy-4-pyridinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.494936
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.058223
• LogD (pH = 7.4): 3.4608188
• Log P: 3.6981876
• Molar Refractivity: 96.4927 cm^3
• Polarizability: 37.251213 Å^3
• Polar Surface Area: 45.59 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.9
• LOG S: -2.33
• Polar Surface Area: 45.59 Å^2
• Rotatable Bonds: 6