2-(2-{[4-(pyridin-3-yloxy)piperidin-1-yl]methyl}phenoxy)propanoic acid

• ChemBase ID: 372141
• Molecular Formular: C20H24N2O4
• Molecular Mass: 356.41556
• Monoisotopic Mass: 356.17360726
• SMILES: c1(c(OC(C(=O)O)C)cccc1)CN1CCC(Oc2cnccc2)CC1
• Canonical SMILES: OC(=O)C(Oc1ccccc1CN1CCC(CC1)Oc1cccnc1)C
• InChI: InChI=1S/C20H24N2O4/c1-15(20(23)24)25-19-7-3-2-5-16(19)14-22-11-8-17(9-12-22)26-18-6-4-10-21-13-18/h2-7,10,13,15,17H,8-9,11-12,14H2,1H3,(H,23,24)
• InChIKey: HGLXEJRBNMBQHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-{[4-(pyridin-3-yloxy)piperidin-1-yl]methyl}phenoxy)propanoic acid
• IUPAC Traditional name: 2-(2-{[4-(pyridin-3-yloxy)piperidin-1-yl]methyl}phenoxy)propanoic acid
• Synonyms: 2-(2-{[4-(pyridin-3-yloxy)piperidin-1-yl]methyl}phenoxy)propanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5802
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.51785475
• LogD (pH = 7.4): -0.5759198
• Log P: -0.48851168
• Molar Refractivity: 97.4697 cm^3
• Polarizability: 38.26159 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: 2.35
• LOG S: -5.88
• Polar Surface Area: 71.89 Å^2
• Rotatable Bonds: 7