3-{1-[1-(thiophene-2-carbonyl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}pyridine

• ChemBase ID: 399817
• Molecular Formular: C17H17N5OS
• Molecular Mass: 339.41478
• Monoisotopic Mass: 339.11538119
• SMILES: n1n(cc(n1)c1cnccc1)C1CCN(C(=O)c2sccc2)CC1
• Canonical SMILES: O=C(c1cccs1)N1CCC(CC1)n1nnc(c1)c1cccnc1
• InChI: InChI=1S/C17H17N5OS/c23-17(16-4-2-10-24-16)21-8-5-14(6-9-21)22-12-15(19-20-22)13-3-1-7-18-11-13/h1-4,7,10-12,14H,5-6,8-9H2
• InChIKey: OYKCQDQPANFHEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[1-(thiophene-2-carbonyl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}pyridine
• IUPAC Traditional name: 3-{1-[1-(thiophene-2-carbonyl)piperidin-4-yl]-1,2,3-triazol-4-yl}pyridine
• Synonyms: 3-{1-[1-(2-thienylcarbonyl)-4-piperidinyl]-1H-1,2,3-triazol-4-yl}pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.8420172
• LogD (pH = 7.4): 1.856205
• Log P: 1.8563895
• Molar Refractivity: 103.2084 cm^3
• Polarizability: 35.894688 Å^3
• Polar Surface Area: 63.91 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: 0.5
• LOG S: -2.1
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 3