5-fluoro-2-[1-(1,3-thiazol-2-ylmethyl)piperidin-4-yl]-1H-1,3-benzodiazole

• ChemBase ID: 844461
• Molecular Formular: C16H17FN4S
• Molecular Mass: 316.3963832
• Monoisotopic Mass: 316.11579578
• SMILES: n1c([nH]c2c1cc(cc2)F)C1CCN(Cc2nccs2)CC1
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)C1CCN(CC1)Cc1nccs1
• InChI: InChI=1S/C16H17FN4S/c17-12-1-2-13-14(9-12)20-16(19-13)11-3-6-21(7-4-11)10-15-18-5-8-22-15/h1-2,5,8-9,11H,3-4,6-7,10H2,(H,19,20)
• InChIKey: ZSFVEJKKHJSDTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-2-[1-(1,3-thiazol-2-ylmethyl)piperidin-4-yl]-1H-1,3-benzodiazole
• IUPAC Traditional name: 5-fluoro-2-[1-(1,3-thiazol-2-ylmethyl)piperidin-4-yl]-1H-1,3-benzodiazole
• Synonyms: 5-fluoro-2-[1-(1,3-thiazol-2-ylmethyl)piperidin-4-yl]-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.459117
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.040871795
• LogD (pH = 7.4): 2.0840745
• Log P: 2.468329
• Molar Refractivity: 84.4999 cm^3
• Polarizability: 33.43143 Å^3
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.34
• LOG S: -3.35
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 3