(2E)-3-(2-chlorophenyl)-1-{4-[2-(oxolan-2-yl)-3H-imidazo[4,5-b]pyridin-3-yl]piperidin-1-yl}prop-2-en-1-one

• ChemBase ID: 847977
• Molecular Formular: C24H25ClN4O2
• Molecular Mass: 436.9339
• Monoisotopic Mass: 436.16660374
• SMILES: c1(n(c2c(n1)cccn2)C1CCN(C(=O)/C=C/c2c(Cl)cccc2)CC1)C1OCCC1
• Canonical SMILES: O=C(N1CCC(CC1)n1c(nc2c1nccc2)C1CCCO1)/C=C/c1ccccc1Cl
• InChI: InChI=1S/C24H25ClN4O2/c25-19-6-2-1-5-17(19)9-10-22(30)28-14-11-18(12-15-28)29-23-20(7-3-13-26-23)27-24(29)21-8-4-16-31-21/h1-3,5-7,9-10,13,18,21H,4,8,11-12,14-16H2/b10-9+
• InChIKey: UBNNWHLVOPXJIX-MDZDMXLPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(2-chlorophenyl)-1-{4-[2-(oxolan-2-yl)-3H-imidazo[4,5-b]pyridin-3-yl]piperidin-1-yl}prop-2-en-1-one
• IUPAC Traditional name: (2E)-3-(2-chlorophenyl)-1-{4-[2-(oxolan-2-yl)imidazo[4,5-b]pyridin-3-yl]piperidin-1-yl}prop-2-en-1-one
• Synonyms: 3-{1-[(2E)-3-(2-chlorophenyl)-2-propenoyl]-4-piperidinyl}-2-(tetrahydro-2-furanyl)-3H-imidazo[4,5-b]pyridine

CALCULATED PROPERTIES

JChem

• Log P: 3.4168437
• Molar Refractivity: 120.7846 cm^3
• Polarizability: 46.923393 Å^3
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.416796
• LogD (pH = 7.4): 3.4168432

供应商提供(Chembridge)

• Log P: 2.69
• LOG S: -6.24
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 4
• H Acceptors: 5
• H Donor: 0