3-hydroxy-3-[({imidazo[1,2-a]pyridin-2-ylmethyl}amino)methyl]-1-(2-phenylethyl)piperidin-2-one

• ChemBase ID: 846349
• Molecular Formular: C22H26N4O2
• Molecular Mass: 378.46744
• Monoisotopic Mass: 378.20557609
• SMILES: n1c2n(cc1CNCC1(C(=O)N(CCc3ccccc3)CCC1)O)cccc2
• Canonical SMILES: O=C1N(CCCC1(O)CNCc1nc2n(c1)cccc2)CCc1ccccc1
• InChI: InChI=1S/C22H26N4O2/c27-21-22(28,11-6-13-25(21)14-10-18-7-2-1-3-8-18)17-23-15-19-16-26-12-5-4-9-20(26)24-19/h1-5,7-9,12,16,23,28H,6,10-11,13-15,17H2
• InChIKey: GHMVAUPGUCFFLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-3-[({imidazo[1,2-a]pyridin-2-ylmethyl}amino)methyl]-1-(2-phenylethyl)piperidin-2-one
• IUPAC Traditional name: 3-hydroxy-3-[({imidazo[1,2-a]pyridin-2-ylmethyl}amino)methyl]-1-(2-phenylethyl)piperidin-2-one
• Synonyms: 3-hydroxy-3-{[(imidazo[1,2-a]pyridin-2-ylmethyl)amino]methyl}-1-(2-phenylethyl)piperidin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.451004
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.6076052
• LogD (pH = 7.4): 1.0684183
• Log P: 1.5345069
• Molar Refractivity: 109.2733 cm^3
• Polarizability: 42.07649 Å^3
• Polar Surface Area: 69.87 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.95
• LOG S: -3.62
• Polar Surface Area: 69.87 Å^2
• Rotatable Bonds: 7