1-(oxolane-2-carbonyl)-4-[4-(thiophen-3-yl)-1H-1,2,3-triazol-1-yl]piperidine

• ChemBase ID: 777767
• Molecular Formular: C16H20N4O2S
• Molecular Mass: 332.4206
• Monoisotopic Mass: 332.1306969
• SMILES: n1n(cc(n1)c1cscc1)C1CCN(C(=O)C2OCCC2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)n1nnc(c1)c1cscc1)C1CCCO1
• InChI: InChI=1S/C16H20N4O2S/c21-16(15-2-1-8-22-15)19-6-3-13(4-7-19)20-10-14(17-18-20)12-5-9-23-11-12/h5,9-11,13,15H,1-4,6-8H2
• InChIKey: QCWXAGQHDKIKGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(oxolane-2-carbonyl)-4-[4-(thiophen-3-yl)-1H-1,2,3-triazol-1-yl]piperidine
• IUPAC Traditional name: 1-(oxolane-2-carbonyl)-4-[4-(thiophen-3-yl)-1,2,3-triazol-1-yl]piperidine
• Synonyms: 1-(tetrahydro-2-furanylcarbonyl)-4-[4-(3-thienyl)-1H-1,2,3-triazol-1-yl]piperidine

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 19.952232
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.5310795
• LogD (pH = 7.4): 1.5310804
• Log P: 1.5310804
• Molar Refractivity: 98.6504 cm^3
• Polarizability: 34.750732 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 3
• H Acceptors: 4
• H Donor: 0
• Log P: 0.83
• LOG S: -2.33