5-fluoro-2-[1-(furan-2-carbonyl)piperidin-2-yl]-1H-1,3-benzodiazole

• ChemBase ID: 850762
• Molecular Formular: C17H16FN3O2
• Molecular Mass: 313.3262432
• Monoisotopic Mass: 313.12265499
• SMILES: c1(nc2c([nH]1)ccc(c2)F)C1N(C(=O)c2occc2)CCCC1
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)C1CCCCN1C(=O)c1ccco1
• InChI: InChI=1S/C17H16FN3O2/c18-11-6-7-12-13(10-11)20-16(19-12)14-4-1-2-8-21(14)17(22)15-5-3-9-23-15/h3,5-7,9-10,14H,1-2,4,8H2,(H,19,20)
• InChIKey: ZQQREDFPSULDAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-2-[1-(furan-2-carbonyl)piperidin-2-yl]-1H-1,3-benzodiazole
• IUPAC Traditional name: 5-fluoro-2-[1-(furan-2-carbonyl)piperidin-2-yl]-1H-1,3-benzodiazole
• Synonyms: 5-fluoro-2-[1-(2-furoyl)-2-piperidinyl]-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.466986
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5112429
• LogD (pH = 7.4): 2.6187975
• Log P: 2.620407
• Molar Refractivity: 82.2745 cm^3
• Polarizability: 32.090267 Å^3
• Polar Surface Area: 62.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.47
• LOG S: -3.59
• Polar Surface Area: 62.13 Å^2
• Rotatable Bonds: 2