4-[2-(2-methoxyphenoxymethyl)-3H-imidazo[4,5-b]pyridin-3-yl]-1-[(2E)-3-phenylprop-2-en-1-yl]piperidine

• ChemBase ID: 827680
• Molecular Formular: C28H30N4O2
• Molecular Mass: 454.5634
• Monoisotopic Mass: 454.23687622
• SMILES: n1(c(nc2c1nccc2)COc1c(OC)cccc1)C1CCN(CC1)C/C=C/c1ccccc1
• Canonical SMILES: COc1ccccc1OCc1nc2c(n1C1CCN(CC1)C/C=C/c1ccccc1)nccc2
• InChI: InChI=1S/C28H30N4O2/c1-33-25-13-5-6-14-26(25)34-21-27-30-24-12-7-17-29-28(24)32(27)23-15-19-31(20-16-23)18-8-11-22-9-3-2-4-10-22/h2-14,17,23H,15-16,18-21H2,1H3/b11-8+
• InChIKey: GMSPFLHKNVMOBH-DHZHZOJOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(2-methoxyphenoxymethyl)-3H-imidazo[4,5-b]pyridin-3-yl]-1-[(2E)-3-phenylprop-2-en-1-yl]piperidine
• IUPAC Traditional name: 4-[2-(2-methoxyphenoxymethyl)imidazo[4,5-b]pyridin-3-yl]-1-[(2E)-3-phenylprop-2-en-1-yl]piperidine
• Synonyms: 2-[(2-methoxyphenoxy)methyl]-3-{1-[(2E)-3-phenyl-2-propen-1-yl]-4-piperidinyl}-3H-imidazo[4,5-b]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.5834987
• LogD (pH = 7.4): 3.330951
• Log P: 4.4764614
• Molar Refractivity: 134.9092 cm^3
• Polarizability: 52.6294 Å^3
• Polar Surface Area: 52.41 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 4.15
• LOG S: -5.86
• Polar Surface Area: 52.41 Å^2
• Rotatable Bonds: 7