2-{4-[3-(piperidine-1-carbonyl)pyridin-2-yl]phenyl}acetic acid

• ChemBase ID: 559891
• Molecular Formular: C19H20N2O3
• Molecular Mass: 324.3737
• Monoisotopic Mass: 324.14739251
• SMILES: c1(C(=O)N2CCCCC2)c(nccc1)c1ccc(CC(=O)O)cc1
• Canonical SMILES: OC(=O)Cc1ccc(cc1)c1ncccc1C(=O)N1CCCCC1
• InChI: InChI=1S/C19H20N2O3/c22-17(23)13-14-6-8-15(9-7-14)18-16(5-4-10-20-18)19(24)21-11-2-1-3-12-21/h4-10H,1-3,11-13H2,(H,22,23)
• InChIKey: RMZMRVHHOHRLMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[3-(piperidine-1-carbonyl)pyridin-2-yl]phenyl}acetic acid
• IUPAC Traditional name: {4-[3-(piperidine-1-carbonyl)pyridin-2-yl]phenyl}acetic acid
• Synonyms: {4-[3-(piperidin-1-ylcarbonyl)pyridin-2-yl]phenyl}acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.0639157
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.90678996
• LogD (pH = 7.4): -0.66800165
• Log P: 2.0563662
• Molar Refractivity: 90.9867 cm^3
• Polarizability: 35.881844 Å^3
• Polar Surface Area: 70.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.16
• LOG S: -2.56
• Polar Surface Area: 70.5 Å^2
• Rotatable Bonds: 4