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

• ChemBase ID: 498929
• Molecular Formular: C17H19N5OS
• Molecular Mass: 341.43066
• Monoisotopic Mass: 341.13103125
• SMILES: c1(C(=O)N2CC(c3nc4c([nH]3)cccc4)CCC2)c(nns1)CC
• Canonical SMILES: CCc1nnsc1C(=O)N1CCCC(C1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C17H19N5OS/c1-2-12-15(24-21-20-12)17(23)22-9-5-6-11(10-22)16-18-13-7-3-4-8-14(13)19-16/h3-4,7-8,11H,2,5-6,9-10H2,1H3,(H,18,19)
• InChIKey: KLADALRXYOJULI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.727526
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4606755
• LogD (pH = 7.4): 2.6560068
• Log P: 2.6592538
• Molar Refractivity: 93.2237 cm^3
• Polarizability: 36.100277 Å^3
• Polar Surface Area: 74.77 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: 1.83
• LOG S: -3.25
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 3