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

• ChemBase ID: 644844
• Molecular Formular: C28H28N4O3
• Molecular Mass: 468.54692
• Monoisotopic Mass: 468.21614078
• SMILES: n1(c(nc2c1nccc2)CCc1ccccc1)C1CCN(C(=O)Cc2cc3c(OCO3)cc2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)n1c(CCc2ccccc2)nc2c1nccc2)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C28H28N4O3/c33-27(18-21-8-10-24-25(17-21)35-19-34-24)31-15-12-22(13-16-31)32-26(11-9-20-5-2-1-3-6-20)30-23-7-4-14-29-28(23)32/h1-8,10,14,17,22H,9,11-13,15-16,18-19H2
• InChIKey: WOFVAZUJIHEBJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2H-1,3-benzodioxol-5-yl)-1-{4-[2-(2-phenylethyl)-3H-imidazo[4,5-b]pyridin-3-yl]piperidin-1-yl}ethan-1-one
• IUPAC Traditional name: 2-(2H-1,3-benzodioxol-5-yl)-1-{4-[2-(2-phenylethyl)imidazo[4,5-b]pyridin-3-yl]piperidin-1-yl}ethanone
• Synonyms: 3-[1-(1,3-benzodioxol-5-ylacetyl)-4-piperidinyl]-2-(2-phenylethyl)-3H-imidazo[4,5-b]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.7452085
• LogD (pH = 7.4): 3.746204
• Log P: 3.7462168
• Molar Refractivity: 131.6356 cm^3
• Polarizability: 51.63703 Å^3
• Polar Surface Area: 69.48 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.68
• LOG S: -5.64
• Polar Surface Area: 69.48 Å^2
• Rotatable Bonds: 6