2-(2-chloro-6-fluorophenyl)-1-{4-[2-(methoxymethyl)-3H-imidazo[4,5-b]pyridin-3-yl]piperidin-1-yl}ethan-1-one

• ChemBase ID: 865806
• Molecular Formular: C21H22ClFN4O2
• Molecular Mass: 416.8763832
• Monoisotopic Mass: 416.14153186
• SMILES: n1(c(nc2c1nccc2)COC)C1CCN(C(=O)Cc2c(F)cccc2Cl)CC1
• Canonical SMILES: COCc1nc2c(n1C1CCN(CC1)C(=O)Cc1c(F)cccc1Cl)nccc2
• InChI: InChI=1S/C21H22ClFN4O2/c1-29-13-19-25-18-6-3-9-24-21(18)27(19)14-7-10-26(11-8-14)20(28)12-15-16(22)4-2-5-17(15)23/h2-6,9,14H,7-8,10-13H2,1H3
• InChIKey: FRDWZWWZCITRNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-chloro-6-fluorophenyl)-1-{4-[2-(methoxymethyl)-3H-imidazo[4,5-b]pyridin-3-yl]piperidin-1-yl}ethan-1-one
• IUPAC Traditional name: 2-(2-chloro-6-fluorophenyl)-1-{4-[2-(methoxymethyl)imidazo[4,5-b]pyridin-3-yl]piperidin-1-yl}ethanone
• Synonyms: 3-{1-[(2-chloro-6-fluorophenyl)acetyl]-4-piperidinyl}-2-(methoxymethyl)-3H-imidazo[4,5-b]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.416644
• LogD (pH = 7.4): 2.4166992
• Log P: 2.4167
• Molar Refractivity: 108.0204 cm^3
• Polarizability: 41.997498 Å^3
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.53
• LOG S: -4.5
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 4