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

• ChemBase ID: 438768
• Molecular Formular: C17H18ClN5O
• Molecular Mass: 343.81072
• Monoisotopic Mass: 343.1199879
• SMILES: c1(n2c(nc1C)ccc(c2)Cl)C(=O)N1CC(c2ncc[nH]2)CCC1
• Canonical SMILES: Clc1ccc2n(c1)c(c(n2)C)C(=O)N1CCCC(C1)c1ncc[nH]1
• InChI: InChI=1S/C17H18ClN5O/c1-11-15(23-10-13(18)4-5-14(23)21-11)17(24)22-8-2-3-12(9-22)16-19-6-7-20-16/h4-7,10,12H,2-3,8-9H2,1H3,(H,19,20)
• InChIKey: AYBXJDAGDLKJRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.868147
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.32532164
• LogD (pH = 7.4): 1.0995966
• Log P: 1.1431621
• Molar Refractivity: 93.1197 cm^3
• Polarizability: 34.692844 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: 1.31
• LOG S: -2.83
• Polar Surface Area: 66.29 Å^2
• Rotatable Bonds: 2