1-{4-[(4-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidin-1-yl)methyl]thiophen-2-yl}ethan-1-one

• ChemBase ID: 339444
• Molecular Formular: C18H20N4OS
• Molecular Mass: 340.4426
• Monoisotopic Mass: 340.13578228
• SMILES: n12c(nnc1cccc2)C1CCN(Cc2cc(sc2)C(=O)C)CC1
• Canonical SMILES: CC(=O)c1scc(c1)CN1CCC(CC1)c1nnc2n1cccc2
• InChI: InChI=1S/C18H20N4OS/c1-13(23)16-10-14(12-24-16)11-21-8-5-15(6-9-21)18-20-19-17-4-2-3-7-22(17)18/h2-4,7,10,12,15H,5-6,8-9,11H2,1H3
• InChIKey: GNCAPFZFTODNMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[(4-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidin-1-yl)methyl]thiophen-2-yl}ethan-1-one
• IUPAC Traditional name: 1-{4-[(4-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidin-1-yl)methyl]thiophen-2-yl}ethanone
• Synonyms: 1-{4-[(4-[1,2,4]triazolo[4,3-a]pyridin-3-ylpiperidin-1-yl)methyl]-2-thienyl}ethanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.913761
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.3084996
• LogD (pH = 7.4): 1.2939336
• Log P: 1.6037903
• Molar Refractivity: 98.2249 cm^3
• Polarizability: 36.171764 Å^3
• Polar Surface Area: 50.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.0
• LOG S: -2.38
• Polar Surface Area: 50.5 Å^2
• Rotatable Bonds: 4