2-{2-[(3-methoxypiperidin-1-yl)methyl]-4-(pyridin-3-yl)phenoxy}acetic acid

• ChemBase ID: 718675
• Molecular Formular: C20H24N2O4
• Molecular Mass: 356.41556
• Monoisotopic Mass: 356.17360726
• SMILES: c1(cc(ccc1OCC(=O)O)c1cnccc1)CN1CC(OC)CCC1
• Canonical SMILES: COC1CCCN(C1)Cc1cc(ccc1OCC(=O)O)c1cccnc1
• InChI: InChI=1S/C20H24N2O4/c1-25-18-5-3-9-22(13-18)12-17-10-15(16-4-2-8-21-11-16)6-7-19(17)26-14-20(23)24/h2,4,6-8,10-11,18H,3,5,9,12-14H2,1H3,(H,23,24)
• InChIKey: VFZKMXTXIWCCAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[(3-methoxypiperidin-1-yl)methyl]-4-(pyridin-3-yl)phenoxy}acetic acid
• IUPAC Traditional name: 2-[(3-methoxypiperidin-1-yl)methyl]-4-(pyridin-3-yl)phenoxyacetic acid
• Synonyms: {2-[(3-methoxypiperidin-1-yl)methyl]-4-pyridin-3-ylphenoxy}acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.329852
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.68633604
• LogD (pH = 7.4): -0.6853653
• Log P: -0.6576404
• Molar Refractivity: 98.3825 cm^3
• Polarizability: 39.617928 Å^3
• Polar Surface Area: 71.89 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.36
• LOG S: -5.03
• Polar Surface Area: 71.89 Å^2
• Rotatable Bonds: 7