2-(2-{[3-(pyridin-2-yl)azetidin-1-yl]methyl}phenoxy)acetic acid

• ChemBase ID: 525283
• Molecular Formular: C17H18N2O3
• Molecular Mass: 298.33642
• Monoisotopic Mass: 298.13174245
• SMILES: N1(CC(C1)c1ncccc1)Cc1c(OCC(=O)O)cccc1
• Canonical SMILES: OC(=O)COc1ccccc1CN1CC(C1)c1ccccn1
• InChI: InChI=1S/C17H18N2O3/c20-17(21)12-22-16-7-2-1-5-13(16)9-19-10-14(11-19)15-6-3-4-8-18-15/h1-8,14H,9-12H2,(H,20,21)
• InChIKey: ZGUGXZUBXSXULF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-{[3-(pyridin-2-yl)azetidin-1-yl]methyl}phenoxy)acetic acid
• IUPAC Traditional name: 2-{[3-(pyridin-2-yl)azetidin-1-yl]methyl}phenoxyacetic acid
• Synonyms: (2-{[3-(2-pyridinyl)-1-azetidinyl]methyl}phenoxy)acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5899222
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.8800545
• LogD (pH = 7.4): -1.0537759
• Log P: -0.88349605
• Molar Refractivity: 81.8693 cm^3
• Polarizability: 31.977335 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: 0.9
• LOG S: -2.92
• Polar Surface Area: 62.66 Å^2
• Rotatable Bonds: 6