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

• ChemBase ID: 837952
• Molecular Formular: C19H20FN3O2
• Molecular Mass: 341.3794032
• Monoisotopic Mass: 341.15395512
• SMILES: c1(C(=O)N2C(c3nc4c([nH]3)ccc(c4)F)CCCC2)c(oc(c1)C)C
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)C1CCCCN1C(=O)c1cc(oc1C)C
• InChI: InChI=1S/C19H20FN3O2/c1-11-9-14(12(2)25-11)19(24)23-8-4-3-5-17(23)18-21-15-7-6-13(20)10-16(15)22-18/h6-7,9-10,17H,3-5,8H2,1-2H3,(H,21,22)
• InChIKey: IVDTULPRUKYIJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.467013
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.9903586
• LogD (pH = 7.4): 3.097919
• Log P: 3.0995286
• Molar Refractivity: 92.6964 cm^3
• Polarizability: 35.61113 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: 3.22
• LOG S: -4.44
• Polar Surface Area: 62.13 Å^2
• Rotatable Bonds: 2