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

• ChemBase ID: 761289
• Molecular Formular: C22H26N4O3
• Molecular Mass: 394.46684
• Monoisotopic Mass: 394.20049071
• SMILES: n1c2n(cc1CNCC1(C(=O)N(Cc3cc(OC)ccc3)CCC1)O)cccc2
• Canonical SMILES: COc1cccc(c1)CN1CCCC(C1=O)(O)CNCc1nc2n(c1)cccc2
• InChI: InChI=1S/C22H26N4O3/c1-29-19-7-4-6-17(12-19)14-26-11-5-9-22(28,21(26)27)16-23-13-18-15-25-10-3-2-8-20(25)24-18/h2-4,6-8,10,12,15,23,28H,5,9,11,13-14,16H2,1H3
• InChIKey: YBXZHIRWWFUHCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.449558
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.0539299
• LogD (pH = 7.4): 0.6220911
• Log P: 1.0881745
• Molar Refractivity: 110.9815 cm^3
• Polarizability: 42.751644 Å^3
• Polar Surface Area: 79.1 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.38
• LOG S: -3.25
• Polar Surface Area: 79.1 Å^2
• Rotatable Bonds: 7