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

• ChemBase ID: 476278
• Molecular Formular: C16H23N5OS
• Molecular Mass: 333.45172
• Monoisotopic Mass: 333.16233138
• SMILES: n12c(sc(n1)C1CN(C3CCOCC3)CCC1)nnc2C1CC1
• Canonical SMILES: O1CCC(CC1)N1CCCC(C1)c1nn2c(s1)nnc2C1CC1
• InChI: InChI=1S/C16H23N5OS/c1-2-12(10-20(7-1)13-5-8-22-9-6-13)15-19-21-14(11-3-4-11)17-18-16(21)23-15/h11-13H,1-10H2
• InChIKey: JLYPPKXJEDXCSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl}-1-(oxan-4-yl)piperidine
• IUPAC Traditional name: 3-{3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl}-1-(oxan-4-yl)piperidine
• Synonyms: 3-cyclopropyl-6-[1-(tetrahydro-2H-pyran-4-yl)piperidin-3-yl][1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.5910393
• LogD (pH = 7.4): 0.106601536
• Log P: 1.4518906
• Molar Refractivity: 112.1537 cm^3
• Polarizability: 34.088245 Å^3
• Polar Surface Area: 55.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.75
• LOG S: -2.97
• Polar Surface Area: 55.55 Å^2
• Rotatable Bonds: 3