1-{4-[2-(2,4-difluorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]piperidin-1-yl}ethan-1-one

• ChemBase ID: 696489
• Molecular Formular: C19H22F2N4O
• Molecular Mass: 360.4009864
• Monoisotopic Mass: 360.17616778
• SMILES: c1(nc2c([nH]1)CCN(C2)C1CCN(C(=O)C)CC1)c1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)c1nc2c([nH]1)CCN(C2)C1CCN(CC1)C(=O)C
• InChI: InChI=1S/C19H22F2N4O/c1-12(26)24-7-4-14(5-8-24)25-9-6-17-18(11-25)23-19(22-17)15-3-2-13(20)10-16(15)21/h2-3,10,14H,4-9,11H2,1H3,(H,22,23)
• InChIKey: WBBMIMPZFPAHDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[2-(2,4-difluorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]piperidin-1-yl}ethan-1-one
• IUPAC Traditional name: 1-{4-[2-(2,4-difluorophenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]piperidin-1-yl}ethanone
• Synonyms: 5-(1-acetylpiperidin-4-yl)-2-(2,4-difluorophenyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.794317
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.7722043
• LogD (pH = 7.4): 0.840648
• Log P: 1.1727072
• Molar Refractivity: 105.5875 cm^3
• Polarizability: 36.37553 Å^3
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.62
• LOG S: -3.21
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 2