1-(3-{imidazo[1,2-a]pyridin-2-yl}propanoyl)-3-propylpiperidine-3-carboxylic acid

• ChemBase ID: 496903
• Molecular Formular: C19H25N3O3
• Molecular Mass: 343.4201
• Monoisotopic Mass: 343.18959168
• SMILES: n12c(nc(c1)CCC(=O)N1CC(C(=O)O)(CCC1)CCC)cccc2
• Canonical SMILES: CCCC1(CCCN(C1)C(=O)CCc1nc2n(c1)cccc2)C(=O)O
• InChI: InChI=1S/C19H25N3O3/c1-2-9-19(18(24)25)10-5-12-22(14-19)17(23)8-7-15-13-21-11-4-3-6-16(21)20-15/h3-4,6,11,13H,2,5,7-10,12,14H2,1H3,(H,24,25)
• InChIKey: WKQUBRBBOJFJRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-{imidazo[1,2-a]pyridin-2-yl}propanoyl)-3-propylpiperidine-3-carboxylic acid
• IUPAC Traditional name: 1-(3-{imidazo[1,2-a]pyridin-2-yl}propanoyl)-3-propylpiperidine-3-carboxylic acid
• Synonyms: 1-(3-imidazo[1,2-a]pyridin-2-ylpropanoyl)-3-propylpiperidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.33571
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.43274137
• LogD (pH = 7.4): -0.6342516
• Log P: 0.4798606
• Molar Refractivity: 94.9677 cm^3
• Polarizability: 36.38975 Å^3
• Polar Surface Area: 74.91 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.72
• LOG S: -4.03
• Polar Surface Area: 74.91 Å^2
• Rotatable Bonds: 6