3-{[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]methyl}-N-methyl-1,2,4-oxadiazole-5-carboxamide

• ChemBase ID: 611889
• Molecular Formular: C17H19FN6O2
• Molecular Mass: 358.3701632
• Monoisotopic Mass: 358.1553521
• SMILES: c1(nc(no1)CN1C(c2nc3c([nH]2)ccc(c3)F)CCCC1)C(=O)NC
• Canonical SMILES: CNC(=O)c1onc(n1)CN1CCCCC1c1nc2c([nH]1)ccc(c2)F
• InChI: InChI=1S/C17H19FN6O2/c1-19-16(25)17-22-14(23-26-17)9-24-7-3-2-4-13(24)15-20-11-6-5-10(18)8-12(11)21-15/h5-6,8,13H,2-4,7,9H2,1H3,(H,19,25)(H,20,21)
• InChIKey: XSXZTYRXASIZFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]methyl}-N-methyl-1,2,4-oxadiazole-5-carboxamide
• IUPAC Traditional name: 3-{[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]methyl}-N-methyl-1,2,4-oxadiazole-5-carboxamide
• Synonyms: 3-{[2-(5-fluoro-1H-benzimidazol-2-yl)-1-piperidinyl]methyl}-N-methyl-1,2,4-oxadiazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.238121
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.8153101
• LogD (pH = 7.4): 1.9374821
• Log P: 1.9393541
• Molar Refractivity: 93.1336 cm^3
• Polarizability: 35.597168 Å^3
• Polar Surface Area: 99.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.79
• LOG S: -3.34
• Polar Surface Area: 99.94 Å^2
• Rotatable Bonds: 4