2-(4-fluorophenyl)-2-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]acetic acid

• ChemBase ID: 470195
• Molecular Formular: C19H21FN2O3
• Molecular Mass: 344.3800432
• Monoisotopic Mass: 344.15362076
• SMILES: N1(C(C(=O)O)c2ccc(cc2)F)CCC(CC1)OCc1cnccc1
• Canonical SMILES: OC(=O)C(c1ccc(cc1)F)N1CCC(CC1)OCc1cccnc1
• InChI: InChI=1S/C19H21FN2O3/c20-16-5-3-15(4-6-16)18(19(23)24)22-10-7-17(8-11-22)25-13-14-2-1-9-21-12-14/h1-6,9,12,17-18H,7-8,10-11,13H2,(H,23,24)
• InChIKey: DWFNKKHVKSKSKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-fluorophenyl)-2-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]acetic acid
• IUPAC Traditional name: (4-fluorophenyl)[4-(pyridin-3-ylmethoxy)piperidin-1-yl]acetic acid
• Synonyms: (4-fluorophenyl)[4-(pyridin-3-ylmethoxy)piperidin-1-yl]acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.1710405
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.57229984
• LogD (pH = 7.4): -0.52745205
• Log P: -0.51993006
• Molar Refractivity: 91.5782 cm^3
• Polarizability: 35.427547 Å^3
• Polar Surface Area: 62.66 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.39
• LOG S: -4.52
• Polar Surface Area: 62.66 Å^2
• Rotatable Bonds: 6