3-{1-[1-(thiophene-2-sulfonyl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}propan-1-ol

• ChemBase ID: 846124
• Molecular Formular: C14H20N4O3S2
• Molecular Mass: 356.4636
• Monoisotopic Mass: 356.09768252
• SMILES: S(=O)(=O)(c1sccc1)N1CCC(n2nnc(c2)CCCO)CC1
• Canonical SMILES: OCCCc1nnn(c1)C1CCN(CC1)S(=O)(=O)c1cccs1
• InChI: InChI=1S/C14H20N4O3S2/c19-9-1-3-12-11-18(16-15-12)13-5-7-17(8-6-13)23(20,21)14-4-2-10-22-14/h2,4,10-11,13,19H,1,3,5-9H2
• InChIKey: SZYISYDCTUEVLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[1-(thiophene-2-sulfonyl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}propan-1-ol
• IUPAC Traditional name: 3-{1-[1-(thiophene-2-sulfonyl)piperidin-4-yl]-1,2,3-triazol-4-yl}propan-1-ol
• Synonyms: 3-{1-[1-(2-thienylsulfonyl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}propan-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.960429
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.6697249
• LogD (pH = 7.4): 0.66972935
• Log P: 0.6697294
• Molar Refractivity: 98.8045 cm^3
• Polarizability: 34.480488 Å^3
• Polar Surface Area: 88.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.03
• LOG S: -1.77
• Polar Surface Area: 88.32 Å^2
• Rotatable Bonds: 5