5-fluoro-2-{1-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]piperidin-2-yl}-1H-1,3-benzodiazole

• ChemBase ID: 452870
• Molecular Formular: C16H18FN5S
• Molecular Mass: 331.4110232
• Monoisotopic Mass: 331.12669482
• SMILES: c1(nc2c([nH]1)ccc(c2)F)C1N(Cc2nnc(s2)C)CCCC1
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)C1CCCCN1Cc1nnc(s1)C
• InChI: InChI=1S/C16H18FN5S/c1-10-20-21-15(23-10)9-22-7-3-2-4-14(22)16-18-12-6-5-11(17)8-13(12)19-16/h5-6,8,14H,2-4,7,9H2,1H3,(H,18,19)
• InChIKey: YBXQUGHHLJTCKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.47725
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8983272
• LogD (pH = 7.4): 2.1700084
• Log P: 2.174842
• Molar Refractivity: 88.6534 cm^3
• Polarizability: 34.4195 Å^3
• Polar Surface Area: 57.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.61
• LOG S: -2.84
• Polar Surface Area: 57.7 Å^2
• Rotatable Bonds: 3