3-{3-benzyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl}-1-methylpiperidine

• ChemBase ID: 865520
• Molecular Formular: C16H19N5S
• Molecular Mass: 313.42056
• Monoisotopic Mass: 313.13611663
• SMILES: n12c(sc(n1)C1CN(CCC1)C)nnc2Cc1ccccc1
• Canonical SMILES: CN1CCCC(C1)c1nn2c(s1)nnc2Cc1ccccc1
• InChI: InChI=1S/C16H19N5S/c1-20-9-5-8-13(11-20)15-19-21-14(17-18-16(21)22-15)10-12-6-3-2-4-7-12/h2-4,6-7,13H,5,8-11H2,1H3
• InChIKey: QCWXYJZIIRALDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{3-benzyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl}-1-methylpiperidine
• IUPAC Traditional name: 3-{3-benzyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl}-1-methylpiperidine
• Synonyms: 3-benzyl-6-(1-methylpiperidin-3-yl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.17500356
• LogD (pH = 7.4): 1.9250238
• Log P: 2.545248
• Molar Refractivity: 111.0009 cm^3
• Polarizability: 33.351322 Å^3
• Polar Surface Area: 46.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.7
• LOG S: -2.78
• Polar Surface Area: 46.32 Å^2
• Rotatable Bonds: 3