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

• ChemBase ID: 482880
• Molecular Formular: C16H16FN5OS
• Molecular Mass: 345.3945432
• Monoisotopic Mass: 345.10595938
• SMILES: c1(C(=O)N2C(c3nc4c([nH]3)ccc(c4)F)CCCC2)c(nns1)C
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)C1CCCCN1C(=O)c1snnc1C
• InChI: InChI=1S/C16H16FN5OS/c1-9-14(24-21-20-9)16(23)22-7-3-2-4-13(22)15-18-11-6-5-10(17)8-12(11)19-15/h5-6,8,13H,2-4,7H2,1H3,(H,18,19)
• InChIKey: HPZWOLPUVJPECQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.467003
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3035398
• LogD (pH = 7.4): 2.411098
• Log P: 2.4127076
• Molar Refractivity: 88.5572 cm^3
• Polarizability: 33.972553 Å^3
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.53
• LOG S: -3.02
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 2