2-{3-[2-(4-ethoxyphenyl)pyridin-4-yl]pyrrolidin-1-yl}acetic acid

• ChemBase ID: 454128
• Molecular Formular: C19H22N2O3
• Molecular Mass: 326.38958
• Monoisotopic Mass: 326.16304257
• SMILES: N1(CC(c2cc(ncc2)c2ccc(cc2)OCC)CC1)CC(=O)O
• Canonical SMILES: CCOc1ccc(cc1)c1nccc(c1)C1CCN(C1)CC(=O)O
• InChI: InChI=1S/C19H22N2O3/c1-2-24-17-5-3-14(4-6-17)18-11-15(7-9-20-18)16-8-10-21(12-16)13-19(22)23/h3-7,9,11,16H,2,8,10,12-13H2,1H3,(H,22,23)
• InChIKey: LQEJAUPOFZUPLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3-[2-(4-ethoxyphenyl)pyridin-4-yl]pyrrolidin-1-yl}acetic acid
• IUPAC Traditional name: {3-[2-(4-ethoxyphenyl)pyridin-4-yl]pyrrolidin-1-yl}acetic acid
• Synonyms: {3-[2-(4-ethoxyphenyl)pyridin-4-yl]pyrrolidin-1-yl}acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.4711577
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.18067901
• LogD (pH = 7.4): -0.14443156
• Log P: -0.14484224
• Molar Refractivity: 91.9994 cm^3
• Polarizability: 37.016308 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: 2.56
• LOG S: -5.84
• Polar Surface Area: 62.66 Å^2
• Rotatable Bonds: 6