1-(1,3-thiazol-2-ylmethyl)-4-(4H-1,2,4-triazol-3-yl)piperidine

• ChemBase ID: 544941
• Molecular Formular: C11H15N5S
• Molecular Mass: 249.3353
• Monoisotopic Mass: 249.10481651
• SMILES: c1(nnc[nH]1)C1CCN(Cc2nccs2)CC1
• Canonical SMILES: c1csc(n1)CN1CCC(CC1)c1nnc[nH]1
• InChI: InChI=1S/C11H15N5S/c1-4-16(7-10-12-3-6-17-10)5-2-9(1)11-13-8-14-15-11/h3,6,8-9H,1-2,4-5,7H2,(H,13,14,15)
• InChIKey: SIJDSJXFPRMGCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1,3-thiazol-2-ylmethyl)-4-(4H-1,2,4-triazol-3-yl)piperidine
• IUPAC Traditional name: 1-(1,3-thiazol-2-ylmethyl)-4-(4H-1,2,4-triazol-3-yl)piperidine
• Synonyms: 1-(1,3-thiazol-2-ylmethyl)-4-(4H-1,2,4-triazol-3-yl)piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.773506
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.7206242
• LogD (pH = 7.4): -0.2505595
• Log P: -0.03955296
• Molar Refractivity: 68.544 cm^3
• Polarizability: 25.430416 Å^3
• Polar Surface Area: 57.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.89
• LOG S: -0.77
• Polar Surface Area: 57.7 Å^2
• Rotatable Bonds: 3