2-(3,4-dimethoxyphenyl)-5-fluoro-1-(1-{imidazo[1,2-a]pyridine-2-carbonyl}piperidin-4-yl)-1H-1,3-benzodiazole

• ChemBase ID: 320374
• Molecular Formular: C28H26FN5O3
• Molecular Mass: 499.5361432
• Monoisotopic Mass: 499.20196794
• SMILES: c1(nc2c(n1C1CCN(C(=O)c3nc4n(c3)cccc4)CC1)ccc(c2)F)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1ccc(cc1OC)c1nc2c(n1C1CCN(CC1)C(=O)c1nc3n(c1)cccc3)ccc(c2)F
• InChI: InChI=1S/C28H26FN5O3/c1-36-24-9-6-18(15-25(24)37-2)27-31-21-16-19(29)7-8-23(21)34(27)20-10-13-32(14-11-20)28(35)22-17-33-12-4-3-5-26(33)30-22/h3-9,12,15-17,20H,10-11,13-14H2,1-2H3
• InChIKey: KHVBCUGLJKAEBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,4-dimethoxyphenyl)-5-fluoro-1-(1-{imidazo[1,2-a]pyridine-2-carbonyl}piperidin-4-yl)-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-(3,4-dimethoxyphenyl)-5-fluoro-1-(1-{imidazo[1,2-a]pyridine-2-carbonyl}piperidin-4-yl)-1,3-benzodiazole
• Synonyms: 2-(3,4-dimethoxyphenyl)-5-fluoro-1-[1-(imidazo[1,2-a]pyridin-2-ylcarbonyl)-4-piperidinyl]-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.498033
• LogD (pH = 7.4): 3.6136446
• Log P: 3.6153386
• Molar Refractivity: 148.0088 cm^3
• Polarizability: 53.465443 Å^3
• Polar Surface Area: 73.89 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 3.43
• LOG S: -6.29
• Polar Surface Area: 73.89 Å^2
• Rotatable Bonds: 3