N-butyl-3-[(3-hydroxypiperidin-1-yl)methyl]-N-methylimidazo[1,2-a]pyridine-2-carboxamide

• ChemBase ID: 861520
• Molecular Formular: C19H28N4O2
• Molecular Mass: 344.45122
• Monoisotopic Mass: 344.22122616
• SMILES: c1(c(n2c(n1)cccc2)CN1CC(O)CCC1)C(=O)N(CCCC)C
• Canonical SMILES: CCCCN(C(=O)c1nc2n(c1CN1CCCC(C1)O)cccc2)C
• InChI: InChI=1S/C19H28N4O2/c1-3-4-10-21(2)19(25)18-16(14-22-11-7-8-15(24)13-22)23-12-6-5-9-17(23)20-18/h5-6,9,12,15,24H,3-4,7-8,10-11,13-14H2,1-2H3
• InChIKey: LICQLBOGDBAYQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-butyl-3-[(3-hydroxypiperidin-1-yl)methyl]-N-methylimidazo[1,2-a]pyridine-2-carboxamide
• IUPAC Traditional name: N-butyl-3-[(3-hydroxypiperidin-1-yl)methyl]-N-methylimidazo[1,2-a]pyridine-2-carboxamide
• Synonyms: N-butyl-3-[(3-hydroxypiperidin-1-yl)methyl]-N-methylimidazo[1,2-a]pyridine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.885773
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.54417825
• LogD (pH = 7.4): 1.0746582
• Log P: 1.4041516
• Molar Refractivity: 100.2335 cm^3
• Polarizability: 37.799595 Å^3
• Polar Surface Area: 61.08 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: 0.72
• LOG S: -2.33
• Polar Surface Area: 61.08 Å^2
• Rotatable Bonds: 6