3-(benzyloxy)-1-{dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}piperidine

• ChemBase ID: 415145
• Molecular Formular: C18H22N4OS
• Molecular Mass: 342.45848
• Monoisotopic Mass: 342.15143234
• SMILES: c12nc(sc1c(nn2C)C)N1CC(OCc2ccccc2)CCC1
• Canonical SMILES: Cc1nn(c2c1sc(n2)N1CCCC(C1)OCc1ccccc1)C
• InChI: InChI=1S/C18H22N4OS/c1-13-16-17(21(2)20-13)19-18(24-16)22-10-6-9-15(11-22)23-12-14-7-4-3-5-8-14/h3-5,7-8,15H,6,9-12H2,1-2H3
• InChIKey: UFYFMASXMBNZBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(benzyloxy)-1-{dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}piperidine
• IUPAC Traditional name: 3-(benzyloxy)-1-{dimethylpyrazolo[3,4-d][1,3]thiazol-5-yl}piperidine
• Synonyms: 5-[3-(benzyloxy)piperidin-1-yl]-1,3-dimethyl-1H-pyrazolo[3,4-d][1,3]thiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.6189783
• LogD (pH = 7.4): 3.6190696
• Log P: 3.6190708
• Molar Refractivity: 107.5949 cm^3
• Polarizability: 37.025463 Å^3
• Polar Surface Area: 43.18 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.06
• LOG S: -4.31
• Polar Surface Area: 43.18 Å^2
• Rotatable Bonds: 4