1-(2H-1,3-benzodioxole-5-carbonyl)-4-{2-cyclobutyl-3H-imidazo[4,5-b]pyridin-3-yl}piperidine

• ChemBase ID: 788171
• Molecular Formular: C23H24N4O3
• Molecular Mass: 404.46166
• Monoisotopic Mass: 404.18484065
• SMILES: c1(n(c2c(n1)cccn2)C1CCN(C(=O)c2cc3c(OCO3)cc2)CC1)C1CCC1
• Canonical SMILES: O=C(c1ccc2c(c1)OCO2)N1CCC(CC1)n1c(nc2c1nccc2)C1CCC1
• InChI: InChI=1S/C23H24N4O3/c28-23(16-6-7-19-20(13-16)30-14-29-19)26-11-8-17(9-12-26)27-21(15-3-1-4-15)25-18-5-2-10-24-22(18)27/h2,5-7,10,13,15,17H,1,3-4,8-9,11-12,14H2
• InChIKey: QYEHSRLHNZLKCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2H-1,3-benzodioxole-5-carbonyl)-4-{2-cyclobutyl-3H-imidazo[4,5-b]pyridin-3-yl}piperidine
• IUPAC Traditional name: 1-(2H-1,3-benzodioxole-5-carbonyl)-4-{2-cyclobutylimidazo[4,5-b]pyridin-3-yl}piperidine
• Synonyms: 3-[1-(1,3-benzodioxol-5-ylcarbonyl)-4-piperidinyl]-2-cyclobutyl-3H-imidazo[4,5-b]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.7107823
• LogD (pH = 7.4): 2.7114985
• Log P: 2.7115078
• Molar Refractivity: 110.2615 cm^3
• Polarizability: 43.0227 Å^3
• Polar Surface Area: 69.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.01
• LOG S: -4.98
• Polar Surface Area: 69.48 Å^2
• Rotatable Bonds: 3