1-benzoyl-2-[3-(2-methylpropyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]piperidine

• ChemBase ID: 325573
• Molecular Formular: C19H23N5OS
• Molecular Mass: 369.48382
• Monoisotopic Mass: 369.16233138
• SMILES: n12c(sc(n1)C1N(C(=O)c3ccccc3)CCCC1)nnc2CC(C)C
• Canonical SMILES: CC(Cc1nnc2n1nc(s2)C1CCCCN1C(=O)c1ccccc1)C
• InChI: InChI=1S/C19H23N5OS/c1-13(2)12-16-20-21-19-24(16)22-17(26-19)15-10-6-7-11-23(15)18(25)14-8-4-3-5-9-14/h3-5,8-9,13,15H,6-7,10-12H2,1-2H3
• InChIKey: ZGUZNQPRVXDZLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzoyl-2-[3-(2-methylpropyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]piperidine
• IUPAC Traditional name: 1-benzoyl-2-[3-(2-methylpropyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]piperidine
• Synonyms: 6-(1-benzoylpiperidin-2-yl)-3-isobutyl[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.5353856
• LogD (pH = 7.4): 3.5353882
• Log P: 3.5353882
• Molar Refractivity: 124.7412 cm^3
• Polarizability: 38.447426 Å^3
• Polar Surface Area: 63.39 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.48
• LOG S: -4.01
• Polar Surface Area: 63.39 Å^2
• Rotatable Bonds: 4