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

• ChemBase ID: 765238
• Molecular Formular: C24H28N4O2
• Molecular Mass: 404.50472
• Monoisotopic Mass: 404.22122616
• SMILES: c1(n(c2c(n1)cccn2)C1CCN(C(=O)CCc2ccccc2)CC1)C1OCCC1
• Canonical SMILES: O=C(N1CCC(CC1)n1c(nc2c1nccc2)C1CCCO1)CCc1ccccc1
• InChI: InChI=1S/C24H28N4O2/c29-22(11-10-18-6-2-1-3-7-18)27-15-12-19(13-16-27)28-23-20(8-4-14-25-23)26-24(28)21-9-5-17-30-21/h1-4,6-8,14,19,21H,5,9-13,15-17H2
• InChIKey: PMDUITMFIAGBJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.7322283
• LogD (pH = 7.4): 2.732275
• Log P: 2.7322755
• Molar Refractivity: 114.8865 cm^3
• Polarizability: 45.224644 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: 1.17
• LOG S: -4.94
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 5