1-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-2-(1H-1,2,4-triazol-1-yl)ethan-1-one

• ChemBase ID: 585114
• Molecular Formular: C16H17FN6O
• Molecular Mass: 328.3441832
• Monoisotopic Mass: 328.14478741
• SMILES: c1(nc2c([nH]1)ccc(c2)F)C1N(C(=O)Cn2ncnc2)CCCC1
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)C1CCCCN1C(=O)Cn1cncn1
• InChI: InChI=1S/C16H17FN6O/c17-11-4-5-12-13(7-11)21-16(20-12)14-3-1-2-6-23(14)15(24)8-22-10-18-9-19-22/h4-5,7,9-10,14H,1-3,6,8H2,(H,20,21)
• InChIKey: MOALACSGVJODMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-2-(1H-1,2,4-triazol-1-yl)ethan-1-one
• IUPAC Traditional name: 1-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-2-(1,2,4-triazol-1-yl)ethanone
• Synonyms: 5-fluoro-2-[1-(1H-1,2,4-triazol-1-ylacetyl)-2-piperidinyl]-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.467266
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0124745
• LogD (pH = 7.4): 1.1202883
• Log P: 1.1219012
• Molar Refractivity: 96.7895 cm^3
• Polarizability: 33.218964 Å^3
• Polar Surface Area: 79.7 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: 1.01
• LOG S: -2.46
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 3