4-{[3-(3-methoxyphenyl)-1,2-oxazol-5-yl]methyl}-1-{1H-pyrrolo[2,3-b]pyridin-6-yl}piperidin-4-ol

• ChemBase ID: 648519
• Molecular Formular: C23H24N4O3
• Molecular Mass: 404.46166
• Monoisotopic Mass: 404.18484065
• SMILES: n1c(N2CCC(Cc3cc(no3)c3cc(OC)ccc3)(CC2)O)ccc2c1[nH]cc2
• Canonical SMILES: COc1cccc(c1)c1noc(c1)CC1(O)CCN(CC1)c1ccc2c(n1)[nH]cc2
• InChI: InChI=1S/C23H24N4O3/c1-29-18-4-2-3-17(13-18)20-14-19(30-26-20)15-23(28)8-11-27(12-9-23)21-6-5-16-7-10-24-22(16)25-21/h2-7,10,13-14,28H,8-9,11-12,15H2,1H3,(H,24,25)
• InChIKey: FHNHYGIPTAUBOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[3-(3-methoxyphenyl)-1,2-oxazol-5-yl]methyl}-1-{1H-pyrrolo[2,3-b]pyridin-6-yl}piperidin-4-ol
• IUPAC Traditional name: 4-{[3-(3-methoxyphenyl)-1,2-oxazol-5-yl]methyl}-1-{1H-pyrrolo[2,3-b]pyridin-6-yl}piperidin-4-ol
• Synonyms: 4-{[3-(3-methoxyphenyl)isoxazol-5-yl]methyl}-1-(1H-pyrrolo[2,3-b]pyridin-6-yl)piperidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.265727
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.5631058
• LogD (pH = 7.4): 3.0959415
• Log P: 3.1105108
• Molar Refractivity: 115.3211 cm^3
• Polarizability: 45.0188 Å^3
• Polar Surface Area: 87.41 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.86
• LOG S: -3.74
• Polar Surface Area: 87.41 Å^2
• Rotatable Bonds: 5