1-(4-methyl-1,2,3-thiadiazole-5-carbonyl)-4-(4-methylphenoxy)piperidine

• ChemBase ID: 690119
• Molecular Formular: C16H19N3O2S
• Molecular Mass: 317.40596
• Monoisotopic Mass: 317.11979786
• SMILES: c1(C(=O)N2CCC(CC2)Oc2ccc(cc2)C)c(nns1)C
• Canonical SMILES: Cc1ccc(cc1)OC1CCN(CC1)C(=O)c1snnc1C
• InChI: InChI=1S/C16H19N3O2S/c1-11-3-5-13(6-4-11)21-14-7-9-19(10-8-14)16(20)15-12(2)17-18-22-15/h3-6,14H,7-10H2,1-2H3
• InChIKey: CTQSFJIUXASGSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methyl-1,2,3-thiadiazole-5-carbonyl)-4-(4-methylphenoxy)piperidine
• IUPAC Traditional name: 1-(4-methyl-1,2,3-thiadiazole-5-carbonyl)-4-(4-methylphenoxy)piperidine
• Synonyms: 4-(4-methylphenoxy)-1-[(4-methyl-1,2,3-thiadiazol-5-yl)carbonyl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.2894177
• LogD (pH = 7.4): 2.289418
• Log P: 2.289418
• Molar Refractivity: 86.6288 cm^3
• Polarizability: 32.41709 Å^3
• Polar Surface Area: 55.32 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: 2.12
• LOG S: -3.33
• Polar Surface Area: 55.32 Å^2
• Rotatable Bonds: 3