5-fluoro-2-(1-{[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}piperidin-4-yl)-1H-1,3-benzodiazole

• ChemBase ID: 704014
• Molecular Formular: C22H22FN5O2
• Molecular Mass: 407.4407832
• Monoisotopic Mass: 407.17575319
• SMILES: n1c([nH]c2c1cc(cc2)F)C1CCN(Cc2nc(no2)COc2ccccc2)CC1
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)C1CCN(CC1)Cc1onc(n1)COc1ccccc1
• InChI: InChI=1S/C22H22FN5O2/c23-16-6-7-18-19(12-16)25-22(24-18)15-8-10-28(11-9-15)13-21-26-20(27-30-21)14-29-17-4-2-1-3-5-17/h1-7,12,15H,8-11,13-14H2,(H,24,25)
• InChIKey: WLUXLQZYDRWWRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-2-(1-{[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}piperidin-4-yl)-1H-1,3-benzodiazole
• IUPAC Traditional name: 5-fluoro-2-(1-{[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}piperidin-4-yl)-1H-1,3-benzodiazole
• Synonyms: 5-fluoro-2-(1-{[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-4-piperidinyl)-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.459114
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.7230765
• LogD (pH = 7.4): 3.6212819
• Log P: 3.7916462
• Molar Refractivity: 110.4941 cm^3
• Polarizability: 42.88 Å^3
• Polar Surface Area: 80.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.03
• LOG S: -4.83
• Polar Surface Area: 80.07 Å^2
• Rotatable Bonds: 6