2-[1-(3-phenyl-1,2-oxazole-4-carbonyl)piperidin-3-yl]-1H-1,3-benzodiazole

• ChemBase ID: 772863
• Molecular Formular: C22H20N4O2
• Molecular Mass: 372.4198
• Monoisotopic Mass: 372.1586259
• SMILES: c1(C(=O)N2CC(c3nc4c([nH]3)cccc4)CCC2)c(noc1)c1ccccc1
• Canonical SMILES: O=C(c1conc1c1ccccc1)N1CCCC(C1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C22H20N4O2/c27-22(17-14-28-25-20(17)15-7-2-1-3-8-15)26-12-6-9-16(13-26)21-23-18-10-4-5-11-19(18)24-21/h1-5,7-8,10-11,14,16H,6,9,12-13H2,(H,23,24)
• InChIKey: CLTMEHBPXKNWII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(3-phenyl-1,2-oxazole-4-carbonyl)piperidin-3-yl]-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-[1-(3-phenyl-1,2-oxazole-4-carbonyl)piperidin-3-yl]-1H-1,3-benzodiazole
• Synonyms: 2-{1-[(3-phenyl-4-isoxazolyl)carbonyl]-3-piperidinyl}-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.727526
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3052137
• LogD (pH = 7.4): 3.500545
• Log P: 3.5037918
• Molar Refractivity: 106.1294 cm^3
• Polarizability: 42.512352 Å^3
• Polar Surface Area: 75.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.44
• LOG S: -3.15
• Polar Surface Area: 75.02 Å^2
• Rotatable Bonds: 3