1-{6-chloro-3-fluoroimidazo[1,2-a]pyridine-2-carbonyl}-3-(1H-imidazol-2-yl)piperidine

• ChemBase ID: 438454
• Molecular Formular: C16H15ClFN5O
• Molecular Mass: 347.7746032
• Monoisotopic Mass: 347.09491603
• SMILES: c1(c(n2c(n1)ccc(c2)Cl)F)C(=O)N1CC(c2ncc[nH]2)CCC1
• Canonical SMILES: Clc1ccc2n(c1)c(F)c(n2)C(=O)N1CCCC(C1)c1ncc[nH]1
• InChI: InChI=1S/C16H15ClFN5O/c17-11-3-4-12-21-13(14(18)23(12)9-11)16(24)22-7-1-2-10(8-22)15-19-5-6-20-15/h3-6,9-10H,1-2,7-8H2,(H,19,20)
• InChIKey: VQRFVSXTNFBVMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{6-chloro-3-fluoroimidazo[1,2-a]pyridine-2-carbonyl}-3-(1H-imidazol-2-yl)piperidine
• IUPAC Traditional name: 1-{6-chloro-3-fluoroimidazo[1,2-a]pyridine-2-carbonyl}-3-(1H-imidazol-2-yl)piperidine
• Synonyms: 6-chloro-3-fluoro-2-{[3-(1H-imidazol-2-yl)piperidin-1-yl]carbonyl}imidazo[1,2-a]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.868147
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7530199
• LogD (pH = 7.4): 1.4663802
• Log P: 1.5091072
• Molar Refractivity: 88.4496 cm^3
• Polarizability: 32.682423 Å^3
• Polar Surface Area: 66.29 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.45
• LOG S: -2.12
• Polar Surface Area: 66.29 Å^2
• Rotatable Bonds: 2