1-(1-{imidazo[1,2-a]pyridine-6-carbonyl}piperidin-4-yl)-2,3-dihydro-1H-1,3-benzodiazol-2-one

• ChemBase ID: 457338
• Molecular Formular: C20H19N5O2
• Molecular Mass: 361.39716
• Monoisotopic Mass: 361.15387487
• SMILES: c1(=O)n(c2c([nH]1)cccc2)C1CCN(C(=O)c2cn3c(ncc3)cc2)CC1
• Canonical SMILES: O=C(c1ccc2n(c1)ccn2)N1CCC(CC1)n1c(=O)[nH]c2c1cccc2
• InChI: InChI=1S/C20H19N5O2/c26-19(14-5-6-18-21-9-12-24(18)13-14)23-10-7-15(8-11-23)25-17-4-2-1-3-16(17)22-20(25)27/h1-6,9,12-13,15H,7-8,10-11H2,(H,22,27)
• InChIKey: COLGLTJHOXWQFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-{imidazo[1,2-a]pyridine-6-carbonyl}piperidin-4-yl)-2,3-dihydro-1H-1,3-benzodiazol-2-one
• IUPAC Traditional name: 1-(1-{imidazo[1,2-a]pyridine-6-carbonyl}piperidin-4-yl)-3H-1,3-benzodiazol-2-one
• Synonyms: 1-[1-(imidazo[1,2-a]pyridin-6-ylcarbonyl)piperidin-4-yl]-1,3-dihydro-2H-benzimidazol-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.898571
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.4567919
• LogD (pH = 7.4): 1.0601314
• Log P: 1.0845872
• Molar Refractivity: 103.3819 cm^3
• Polarizability: 37.64074 Å^3
• Polar Surface Area: 69.95 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.75
• LOG S: -2.48
• Polar Surface Area: 75.4 Å^2
• Rotatable Bonds: 2