2-methoxy-5-{[4-(pyridin-3-yloxy)piperidin-1-yl]methyl}benzoic acid

• ChemBase ID: 626119
• Molecular Formular: C19H22N2O4
• Molecular Mass: 342.38898
• Monoisotopic Mass: 342.15795719
• SMILES: c1(C(=O)O)c(ccc(c1)CN1CCC(Oc2cnccc2)CC1)OC
• Canonical SMILES: COc1ccc(cc1C(=O)O)CN1CCC(CC1)Oc1cccnc1
• InChI: InChI=1S/C19H22N2O4/c1-24-18-5-4-14(11-17(18)19(22)23)13-21-9-6-15(7-10-21)25-16-3-2-8-20-12-16/h2-5,8,11-12,15H,6-7,9-10,13H2,1H3,(H,22,23)
• InChIKey: GXTHDYDPQCZDBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-5-{[4-(pyridin-3-yloxy)piperidin-1-yl]methyl}benzoic acid
• IUPAC Traditional name: 2-methoxy-5-{[4-(pyridin-3-yloxy)piperidin-1-yl]methyl}benzoic acid
• Synonyms: 2-methoxy-5-{[4-(pyridin-3-yloxy)piperidin-1-yl]methyl}benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.209777
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.9071136
• LogD (pH = 7.4): -0.952891
• Log P: -0.8789102
• Molar Refractivity: 94.1474 cm^3
• Polarizability: 36.39637 Å^3
• Polar Surface Area: 71.89 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.16
• LOG S: -3.54
• Polar Surface Area: 71.89 Å^2
• Rotatable Bonds: 6