5-fluoro-2-[1-(6-methylpyridine-2-carbonyl)piperidin-2-yl]-1H-1,3-benzodiazole

• ChemBase ID: 437886
• Molecular Formular: C19H19FN4O
• Molecular Mass: 338.3787632
• Monoisotopic Mass: 338.15428947
• SMILES: c1(nc2c([nH]1)ccc(c2)F)C1N(C(=O)c2nc(ccc2)C)CCCC1
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)C1CCCCN1C(=O)c1cccc(n1)C
• InChI: InChI=1S/C19H19FN4O/c1-12-5-4-6-15(21-12)19(25)24-10-3-2-7-17(24)18-22-14-9-8-13(20)11-16(14)23-18/h4-6,8-9,11,17H,2-3,7,10H2,1H3,(H,22,23)
• InChIKey: FTMTWGGJRWVBPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-2-[1-(6-methylpyridine-2-carbonyl)piperidin-2-yl]-1H-1,3-benzodiazole
• IUPAC Traditional name: 5-fluoro-2-[1-(6-methylpyridine-2-carbonyl)piperidin-2-yl]-1H-1,3-benzodiazole
• Synonyms: 5-fluoro-2-{1-[(6-methyl-2-pyridinyl)carbonyl]-2-piperidinyl}-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.466992
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7504594
• LogD (pH = 7.4): 2.858098
• Log P: 2.8597083
• Molar Refractivity: 91.9462 cm^3
• Polarizability: 36.071022 Å^3
• Polar Surface Area: 61.88 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: 3.02
• LOG S: -5.14
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 2