1-[(4-fluorophenyl)methyl]-3-hydroxy-3-{[({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)amino]methyl}piperidin-2-one

• ChemBase ID: 343005
• Molecular Formular: C22H25FN4O2
• Molecular Mass: 396.4579032
• Monoisotopic Mass: 396.19615428
• SMILES: n12c(nc(c1)CNCC1(C(=O)N(Cc3ccc(F)cc3)CCC1)O)ccc(c2)C
• Canonical SMILES: Fc1ccc(cc1)CN1CCCC(C1=O)(O)CNCc1cn2c(n1)ccc(c2)C
• InChI: InChI=1S/C22H25FN4O2/c1-16-3-8-20-25-19(14-27(20)12-16)11-24-15-22(29)9-2-10-26(21(22)28)13-17-4-6-18(23)7-5-17/h3-8,12,14,24,29H,2,9-11,13,15H2,1H3
• InChIKey: JZQVJCLQFVWUJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-fluorophenyl)methyl]-3-hydroxy-3-{[({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)amino]methyl}piperidin-2-one
• IUPAC Traditional name: 1-[(4-fluorophenyl)methyl]-3-hydroxy-3-{[({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)amino]methyl}piperidin-2-one
• Synonyms: 1-(4-fluorobenzyl)-3-hydroxy-3-({[(6-methylimidazo[1,2-a]pyridin-2-yl)methyl]amino}methyl)piperidin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.449559
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.23680694
• LogD (pH = 7.4): 1.4321378
• Log P: 1.9019691
• Molar Refractivity: 109.7759 cm^3
• Polarizability: 41.661697 Å^3
• Polar Surface Area: 69.87 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.97
• LOG S: -3.77
• Polar Surface Area: 69.87 Å^2
• Rotatable Bonds: 6