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

• ChemBase ID: 554141
• Molecular Formular: C23H28N4O2
• Molecular Mass: 392.49402
• Monoisotopic Mass: 392.22122616
• SMILES: c1(c(n2c(n1)cccc2)CN1C(CO)CCCC1)C(=O)N(Cc1ccccc1)C
• Canonical SMILES: OCC1CCCCN1Cc1c(nc2n1cccc2)C(=O)N(Cc1ccccc1)C
• InChI: InChI=1S/C23H28N4O2/c1-25(15-18-9-3-2-4-10-18)23(29)22-20(27-14-8-6-12-21(27)24-22)16-26-13-7-5-11-19(26)17-28/h2-4,6,8-10,12,14,19,28H,5,7,11,13,15-17H2,1H3
• InChIKey: VFPDDSGJMLQMNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.112
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.06859091
• LogD (pH = 7.4): 1.7739111
• Log P: 2.2492943
• Molar Refractivity: 115.5735 cm^3
• Polarizability: 43.7066 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: 5
• H Donor: 1
• Log P: 2.6
• LOG S: -2.92
• Polar Surface Area: 61.08 Å^2
• Rotatable Bonds: 6