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

• ChemBase ID: 324194
• Molecular Formular: C22H22FN5O2
• Molecular Mass: 407.4407832
• Monoisotopic Mass: 407.17575319
• SMILES: n1c(noc1CN1CCC(c2nc3c([nH]2)ccc(c3)F)CC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1noc(n1)CN1CCC(CC1)c1nc2c([nH]1)ccc(c2)F
• InChI: InChI=1S/C22H22FN5O2/c1-29-17-5-2-14(3-6-17)22-26-20(30-27-22)13-28-10-8-15(9-11-28)21-24-18-7-4-16(23)12-19(18)25-21/h2-7,12,15H,8-11,13H2,1H3,(H,24,25)
• InChIKey: VJDONHQOLBKVKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.459119
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.4085371
• LogD (pH = 7.4): 3.5034692
• Log P: 3.9507623
• Molar Refractivity: 121.7819 cm^3
• Polarizability: 43.555717 Å^3
• Polar Surface Area: 80.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.48
• LOG S: -4.86
• Polar Surface Area: 80.07 Å^2
• Rotatable Bonds: 4