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

• ChemBase ID: 387792
• Molecular Formular: C22H22FN5O2
• Molecular Mass: 407.4407832
• Monoisotopic Mass: 407.17575319
• SMILES: c1(nc2c([nH]1)ccc(c2)F)C1N(Cc2nc(no2)COc2ccccc2)CCCC1
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)C1CCCCN1Cc1onc(n1)COc1ccccc1
• InChI: InChI=1S/C22H22FN5O2/c23-15-9-10-17-18(12-15)25-22(24-17)19-8-4-5-11-28(19)13-21-26-20(27-30-21)14-29-16-6-2-1-3-7-16/h1-3,6-7,9-10,12,19H,4-5,8,11,13-14H2,(H,24,25)
• InChIKey: NNOBXNWJIBHHSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.477233
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.9739623
• LogD (pH = 7.4): 4.2235303
• Log P: 4.2278485
• Molar Refractivity: 110.0841 cm^3
• Polarizability: 42.9569 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: 3.61
• LOG S: -4.7
• Polar Surface Area: 80.07 Å^2
• Rotatable Bonds: 6