1-{4-[2-(propan-2-yl)-3H-imidazo[4,5-b]pyridin-3-yl]piperidin-1-yl}-2-(3,4,5-trimethoxyphenyl)ethan-1-one

• ChemBase ID: 340325
• Molecular Formular: C25H32N4O4
• Molecular Mass: 452.54598
• Monoisotopic Mass: 452.24235552
• SMILES: n1(c(nc2c1nccc2)C(C)C)C1CCN(C(=O)Cc2cc(c(c(c2)OC)OC)OC)CC1
• Canonical SMILES: COc1cc(CC(=O)N2CCC(CC2)n2c(nc3c2nccc3)C(C)C)cc(c1OC)OC
• InChI: InChI=1S/C25H32N4O4/c1-16(2)24-27-19-7-6-10-26-25(19)29(24)18-8-11-28(12-9-18)22(30)15-17-13-20(31-3)23(33-5)21(14-17)32-4/h6-7,10,13-14,16,18H,8-9,11-12,15H2,1-5H3
• InChIKey: ZOHVUAXVDKTVQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[2-(propan-2-yl)-3H-imidazo[4,5-b]pyridin-3-yl]piperidin-1-yl}-2-(3,4,5-trimethoxyphenyl)ethan-1-one
• IUPAC Traditional name: 1-(4-{2-isopropylimidazo[4,5-b]pyridin-3-yl}piperidin-1-yl)-2-(3,4,5-trimethoxyphenyl)ethanone
• Synonyms: 2-isopropyl-3-{1-[(3,4,5-trimethoxyphenyl)acetyl]-4-piperidinyl}-3H-imidazo[4,5-b]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.6137757
• LogD (pH = 7.4): 2.6145728
• Log P: 2.614583
• Molar Refractivity: 125.1368 cm^3
• Polarizability: 49.057014 Å^3
• Polar Surface Area: 78.71 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 1.38
• LOG S: -4.96
• Polar Surface Area: 78.71 Å^2
• Rotatable Bonds: 3