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

• ChemBase ID: 568761
• Molecular Formular: C14H23N5OS
• Molecular Mass: 309.43032
• Monoisotopic Mass: 309.16233138
• SMILES: n12c(sc(n1)C1CCN(CC1)CCOC)nnc2CCC
• Canonical SMILES: CCCc1nnc2n1nc(s2)C1CCN(CC1)CCOC
• InChI: InChI=1S/C14H23N5OS/c1-3-4-12-15-16-14-19(12)17-13(21-14)11-5-7-18(8-6-11)9-10-20-2/h11H,3-10H2,1-2H3
• InChIKey: GUZVLFJVSMSFHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.7891729
• LogD (pH = 7.4): 0.97192854
• Log P: 1.6531298
• Molar Refractivity: 106.7044 cm^3
• Polarizability: 31.855997 Å^3
• Polar Surface Area: 55.55 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.68
• LOG S: -1.88
• Polar Surface Area: 55.55 Å^2
• Rotatable Bonds: 6