3-{1-[(3-fluoro-2-methoxyphenyl)methyl]piperidin-3-yl}propanoic acid

• ChemBase ID: 692679
• Molecular Formular: C16H22FNO3
• Molecular Mass: 295.3491832
• Monoisotopic Mass: 295.15837179
• SMILES: c1(c(c(F)ccc1)OC)CN1CC(CCC(=O)O)CCC1
• Canonical SMILES: COc1c(cccc1F)CN1CCCC(C1)CCC(=O)O
• InChI: InChI=1S/C16H22FNO3/c1-21-16-13(5-2-6-14(16)17)11-18-9-3-4-12(10-18)7-8-15(19)20/h2,5-6,12H,3-4,7-11H2,1H3,(H,19,20)
• InChIKey: QGRKYDWIYJBGJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[(3-fluoro-2-methoxyphenyl)methyl]piperidin-3-yl}propanoic acid
• IUPAC Traditional name: 3-{1-[(3-fluoro-2-methoxyphenyl)methyl]piperidin-3-yl}propanoic acid
• Synonyms: 3-[1-(3-fluoro-2-methoxybenzyl)piperidin-3-yl]propanoic acid

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 1
• Log P: 2.29
• LOG S: -5.38

JChem

• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 3.6980026
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.045083027
• LogD (pH = 7.4): -0.086187005
• Log P: -0.042609714
• Molar Refractivity: 78.7613 cm^3
• Polarizability: 30.412207 Å^3
• Polar Surface Area: 49.77 Å^2