3-{1-[2-(3-fluoro-4-hydroxyphenyl)acetyl]piperidin-3-yl}benzoic acid

• ChemBase ID: 453537
• Molecular Formular: C20H20FNO4
• Molecular Mass: 357.3755032
• Monoisotopic Mass: 357.13763635
• SMILES: N1(C(=O)Cc2cc(c(cc2)O)F)CC(c2cc(C(=O)O)ccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1cccc(c1)C(=O)O)Cc1ccc(c(c1)F)O
• InChI: InChI=1S/C20H20FNO4/c21-17-9-13(6-7-18(17)23)10-19(24)22-8-2-5-16(12-22)14-3-1-4-15(11-14)20(25)26/h1,3-4,6-7,9,11,16,23H,2,5,8,10,12H2,(H,25,26)
• InChIKey: XNFFEJKAHLKMOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[2-(3-fluoro-4-hydroxyphenyl)acetyl]piperidin-3-yl}benzoic acid
• IUPAC Traditional name: 3-{1-[2-(3-fluoro-4-hydroxyphenyl)acetyl]piperidin-3-yl}benzoic acid
• Synonyms: 3-{1-[(3-fluoro-4-hydroxyphenyl)acetyl]piperidin-3-yl}benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.0409436
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.626535
• LogD (pH = 7.4): -0.07828908
• Log P: 3.097266
• Molar Refractivity: 95.1433 cm^3
• Polarizability: 35.920994 Å^3
• Polar Surface Area: 77.84 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: 3.17
• LOG S: -3.93
• Polar Surface Area: 77.84 Å^2
• Rotatable Bonds: 4