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

• ChemBase ID: 829189
• Molecular Formular: C24H28N4O3
• Molecular Mass: 420.50412
• Monoisotopic Mass: 420.21614078
• SMILES: n1(c(nc2c1nccc2)CCC)C1CCN(C(=O)CCc2cc3c(OCO3)cc2)CC1
• Canonical SMILES: CCCc1nc2c(n1C1CCN(CC1)C(=O)CCc1ccc3c(c1)OCO3)nccc2
• InChI: InChI=1S/C24H28N4O3/c1-2-4-22-26-19-5-3-12-25-24(19)28(22)18-10-13-27(14-11-18)23(29)9-7-17-6-8-20-21(15-17)31-16-30-20/h3,5-6,8,12,15,18H,2,4,7,9-11,13-14,16H2,1H3
• InChIKey: PQWOHZRSYMQBAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2H-1,3-benzodioxol-5-yl)-1-(4-{2-propyl-3H-imidazo[4,5-b]pyridin-3-yl}piperidin-1-yl)propan-1-one
• IUPAC Traditional name: 3-(2H-1,3-benzodioxol-5-yl)-1-(4-{2-propylimidazo[4,5-b]pyridin-3-yl}piperidin-1-yl)propan-1-one
• Synonyms: 3-{1-[3-(1,3-benzodioxol-5-yl)propanoyl]-4-piperidinyl}-2-propyl-3H-imidazo[4,5-b]pyridine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 4
• H Acceptors: 6
• H Donor: 0
• Log P: 2.12
• LOG S: -4.61
• Polar Surface Area: 69.48 Å^2

JChem

• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.0559857
• LogD (pH = 7.4): 3.0569687
• Log P: 3.0569813
• Molar Refractivity: 116.1416 cm^3
• Polarizability: 45.803837 Å^3
• Polar Surface Area: 69.48 Å^2
• Rotatable Bonds: 6