2,2,6,6-tetramethyl-4-({3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl}methyl)piperidine

• ChemBase ID: 661649
• Molecular Formular: C16H27N5S
• Molecular Mass: 321.48408
• Monoisotopic Mass: 321.19871689
• SMILES: n12c(sc(n1)CC1CC(NC(C1)(C)C)(C)C)nnc2CCC
• Canonical SMILES: CCCc1nnc2n1nc(s2)CC1CC(C)(C)NC(C1)(C)C
• InChI: InChI=1S/C16H27N5S/c1-6-7-12-17-18-14-21(12)19-13(22-14)8-11-9-15(2,3)20-16(4,5)10-11/h11,20H,6-10H2,1-5H3
• InChIKey: UELTXYNNHTZLFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,6,6-tetramethyl-4-({3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl}methyl)piperidine
• IUPAC Traditional name: 2,2,6,6-tetramethyl-4-({3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl}methyl)piperidine
• Synonyms: 3-propyl-6-[(2,2,6,6-tetramethylpiperidin-4-yl)methyl][1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.3374114
• LogD (pH = 7.4): -0.073762715
• Log P: 2.8999622
• Molar Refractivity: 113.0553 cm^3
• Polarizability: 34.810455 Å^3
• Polar Surface Area: 55.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.88
• LOG S: -3.85
• Polar Surface Area: 55.11 Å^2
• Rotatable Bonds: 4