5-fluoro-2-[1-(2-methyl-1,3-thiazole-4-carbonyl)piperidin-2-yl]-1H-1,3-benzodiazole

• ChemBase ID: 671484
• Molecular Formular: C17H17FN4OS
• Molecular Mass: 344.4064832
• Monoisotopic Mass: 344.1107104
• SMILES: c1(C(=O)N2C(c3nc4c([nH]3)ccc(c4)F)CCCC2)nc(sc1)C
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)C1CCCCN1C(=O)c1csc(n1)C
• InChI: InChI=1S/C17H17FN4OS/c1-10-19-14(9-24-10)17(23)22-7-3-2-4-15(22)16-20-12-6-5-11(18)8-13(12)21-16/h5-6,8-9,15H,2-4,7H2,1H3,(H,20,21)
• InChIKey: ZUCFUSFTMABALG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-2-[1-(2-methyl-1,3-thiazole-4-carbonyl)piperidin-2-yl]-1H-1,3-benzodiazole
• IUPAC Traditional name: 5-fluoro-2-[1-(2-methyl-1,3-thiazole-4-carbonyl)piperidin-2-yl]-1H-1,3-benzodiazole
• Synonyms: 5-fluoro-2-{1-[(2-methyl-1,3-thiazol-4-yl)carbonyl]-2-piperidinyl}-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Log P: 2.727868
• Molar Refractivity: 89.1607 cm^3
• Polarizability: 34.782867 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 11.466992
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6186998
• LogD (pH = 7.4): 2.7262588

供应商提供(Chembridge)

• Log P: 2.85
• LOG S: -5.02
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 2
• H Acceptors: 3
• H Donor: 1