2-(2-fluorophenyl)-2-(4-hydroxy-4-phenylpiperidin-1-yl)acetic acid

• ChemBase ID: 577748
• Molecular Formular: C19H20FNO3
• Molecular Mass: 329.3654032
• Monoisotopic Mass: 329.14272173
• SMILES: N1(C(c2c(F)cccc2)C(=O)O)CCC(CC1)(c1ccccc1)O
• Canonical SMILES: Fc1ccccc1C(N1CCC(CC1)(O)c1ccccc1)C(=O)O
• InChI: InChI=1S/C19H20FNO3/c20-16-9-5-4-8-15(16)17(18(22)23)21-12-10-19(24,11-13-21)14-6-2-1-3-7-14/h1-9,17,24H,10-13H2,(H,22,23)
• InChIKey: URDZFZQIQIVOQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-fluorophenyl)-2-(4-hydroxy-4-phenylpiperidin-1-yl)acetic acid
• IUPAC Traditional name: (2-fluorophenyl)(4-hydroxy-4-phenylpiperidin-1-yl)acetic acid
• Synonyms: (2-fluorophenyl)(4-hydroxy-4-phenylpiperidin-1-yl)acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.4294455
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.009855919
• LogD (pH = 7.4): -0.036163773
• Log P: -0.009682846
• Molar Refractivity: 88.8735 cm^3
• Polarizability: 34.39606 Å^3
• Polar Surface Area: 60.77 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: 2.14
• LOG S: -5.5
• Polar Surface Area: 60.77 Å^2
• Rotatable Bonds: 4