1-(2-methyl-1-benzofuran-5-carbonyl)-4-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidine

• ChemBase ID: 704279
• Molecular Formular: C21H20N4O2
• Molecular Mass: 360.4091
• Monoisotopic Mass: 360.1586259
• SMILES: n12c(nnc1cccc2)C1CCN(C(=O)c2cc3cc(oc3cc2)C)CC1
• Canonical SMILES: Cc1oc2c(c1)cc(cc2)C(=O)N1CCC(CC1)c1nnc2n1cccc2
• InChI: InChI=1S/C21H20N4O2/c1-14-12-17-13-16(5-6-18(17)27-14)21(26)24-10-7-15(8-11-24)20-23-22-19-4-2-3-9-25(19)20/h2-6,9,12-13,15H,7-8,10-11H2,1H3
• InChIKey: QSAXXUCLHPHUNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methyl-1-benzofuran-5-carbonyl)-4-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidine
• IUPAC Traditional name: 1-(2-methyl-1-benzofuran-5-carbonyl)-4-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidine
• Synonyms: 3-{1-[(2-methyl-1-benzofuran-5-yl)carbonyl]-4-piperidinyl}[1,2,4]triazolo[4,3-a]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.848351
• LogD (pH = 7.4): 1.8485395
• Log P: 1.8485419
• Molar Refractivity: 105.2521 cm^3
• Polarizability: 39.449215 Å^3
• Polar Surface Area: 63.64 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.56
• LOG S: -5.12
• Polar Surface Area: 63.64 Å^2
• Rotatable Bonds: 2