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

• ChemBase ID: 339621
• Molecular Formular: C19H22N2O4
• Molecular Mass: 342.38898
• Monoisotopic Mass: 342.15795719
• SMILES: c1(cc(c2ncccc2)ccc1OCC(=O)O)CN1CC(CC1)OC
• Canonical SMILES: COC1CCN(C1)Cc1cc(ccc1OCC(=O)O)c1ccccn1
• InChI: InChI=1S/C19H22N2O4/c1-24-16-7-9-21(12-16)11-15-10-14(17-4-2-3-8-20-17)5-6-18(15)25-13-19(22)23/h2-6,8,10,16H,7,9,11-13H2,1H3,(H,22,23)
• InChIKey: AQEZETQJYQQPQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.2826881
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.80777127
• LogD (pH = 7.4): -0.8263442
• Log P: -0.7877957
• Molar Refractivity: 93.3659 cm^3
• Polarizability: 37.777355 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: 0.75
• LOG S: -4.41
• Polar Surface Area: 71.89 Å^2
• Rotatable Bonds: 7