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

• ChemBase ID: 632858
• Molecular Formular: C19H20N2O3
• Molecular Mass: 324.3737
• Monoisotopic Mass: 324.14739251
• SMILES: N1(CC(c2cc(c3cc(C(=O)C)ccc3)ncc2)CC1)CC(=O)O
• Canonical SMILES: OC(=O)CN1CCC(C1)c1ccnc(c1)c1cccc(c1)C(=O)C
• InChI: InChI=1S/C19H20N2O3/c1-13(22)14-3-2-4-16(9-14)18-10-15(5-7-20-18)17-6-8-21(11-17)12-19(23)24/h2-5,7,9-10,17H,6,8,11-12H2,1H3,(H,23,24)
• InChIKey: WKNUGJHWYBZRBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.4129606
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.8100318
• LogD (pH = 7.4): -0.78732157
• Log P: -0.78615236
• Molar Refractivity: 91.1904 cm^3
• Polarizability: 36.392185 Å^3
• Polar Surface Area: 70.5 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.18
• LOG S: -3.48
• Polar Surface Area: 70.5 Å^2
• Rotatable Bonds: 5