3-ethyl-1-{[2-(pyrrolidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}piperidin-3-ol

• ChemBase ID: 841366
• Molecular Formular: C20H28N4O2
• Molecular Mass: 356.46192
• Monoisotopic Mass: 356.22122616
• SMILES: c1(c(n2c(n1)cccc2)CN1CC(O)(CCC1)CC)C(=O)N1CCCC1
• Canonical SMILES: CCC1(O)CCCN(C1)Cc1c(nc2n1cccc2)C(=O)N1CCCC1
• InChI: InChI=1S/C20H28N4O2/c1-2-20(26)9-7-10-22(15-20)14-16-18(19(25)23-11-5-6-12-23)21-17-8-3-4-13-24(16)17/h3-4,8,13,26H,2,5-7,9-12,14-15H2,1H3
• InChIKey: MHNSNHSITWHZCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethyl-1-{[2-(pyrrolidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}piperidin-3-ol
• IUPAC Traditional name: 3-ethyl-1-{[2-(pyrrolidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}piperidin-3-ol
• Synonyms: 3-ethyl-1-{[2-(pyrrolidin-1-ylcarbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}piperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.418896
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.1538529
• LogD (pH = 7.4): 0.60757035
• Log P: 1.2891492
• Molar Refractivity: 103.0631 cm^3
• Polarizability: 38.913666 Å^3
• Polar Surface Area: 61.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.63
• LOG S: -2.34
• Polar Surface Area: 61.08 Å^2
• Rotatable Bonds: 4