N-butyl-3-{[3-(hydroxymethyl)piperidin-1-yl]methyl}-N-methylimidazo[1,2-a]pyridine-2-carboxamide

• ChemBase ID: 852622
• Molecular Formular: C20H30N4O2
• Molecular Mass: 358.4778
• Monoisotopic Mass: 358.23687622
• SMILES: c1(c(n2c(n1)cccc2)CN1CC(CO)CCC1)C(=O)N(CCCC)C
• Canonical SMILES: CCCCN(C(=O)c1nc2n(c1CN1CCCC(C1)CO)cccc2)C
• InChI: InChI=1S/C20H30N4O2/c1-3-4-10-22(2)20(26)19-17(24-12-6-5-9-18(24)21-19)14-23-11-7-8-16(13-23)15-25/h5-6,9,12,16,25H,3-4,7-8,10-11,13-15H2,1-2H3
• InChIKey: VDSVFOGYBBRLOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Donor: 1
• LogD (pH = 5.5): -0.8226064
• LogD (pH = 7.4): 0.9070892
• Log P: 1.4489062
• Molar Refractivity: 105.1735 cm^3
• Polarizability: 39.639874 Å^3
• Polar Surface Area: 61.08 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 15.431446
• H Acceptors: 4

供应商提供(Chembridge)

• H Donor: 1
• Log P: 0.89
• LOG S: -2.57
• Polar Surface Area: 61.08 Å^2
• Rotatable Bonds: 7
• H Acceptors: 4