4-[(3-methylphenyl)sulfanyl]-1-(1H-1,2,3-triazole-5-carbonyl)piperidine

• ChemBase ID: 436913
• Molecular Formular: C15H18N4OS
• Molecular Mass: 302.39462
• Monoisotopic Mass: 302.12013222
• SMILES: c1(C(=O)N2CCC(Sc3cc(ccc3)C)CC2)[nH]nnc1
• Canonical SMILES: Cc1cccc(c1)SC1CCN(CC1)C(=O)c1cnn[nH]1
• InChI: InChI=1S/C15H18N4OS/c1-11-3-2-4-13(9-11)21-12-5-7-19(8-6-12)15(20)14-10-16-18-17-14/h2-4,9-10,12H,5-8H2,1H3,(H,16,17,18)
• InChIKey: OEAXGSZLENFRCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(3-methylphenyl)sulfanyl]-1-(1H-1,2,3-triazole-5-carbonyl)piperidine
• IUPAC Traditional name: 4-[(3-methylphenyl)sulfanyl]-1-(3H-1,2,3-triazole-4-carbonyl)piperidine
• Synonyms: 4-[(3-methylphenyl)thio]-1-(1H-1,2,3-triazol-5-ylcarbonyl)piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 6.1324935
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7699883
• LogD (pH = 7.4): 0.73032147
• Log P: 1.8585126
• Molar Refractivity: 86.2712 cm^3
• Polarizability: 31.990868 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.67
• LOG S: -2.83
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 3