1-{5-[(2E)-but-2-en-1-yl]-1,3,4-oxadiazole-2-carbonyl}-3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidine

• ChemBase ID: 320728
• Molecular Formular: C18H20N6O2
• Molecular Mass: 352.3904
• Monoisotopic Mass: 352.16477391
• SMILES: c1(nnc(o1)C/C=C/C)C(=O)N1CC(c2n3c(nn2)cccc3)CCC1
• Canonical SMILES: C/C=C/Cc1nnc(o1)C(=O)N1CCCC(C1)c1nnc2n1cccc2
• InChI: InChI=1S/C18H20N6O2/c1-2-3-9-15-20-22-17(26-15)18(25)23-10-6-7-13(12-23)16-21-19-14-8-4-5-11-24(14)16/h2-5,8,11,13H,6-7,9-10,12H2,1H3/b3-2+
• InChIKey: BVTJAYDYJQLEPD-NSCUHMNNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{5-[(2E)-but-2-en-1-yl]-1,3,4-oxadiazole-2-carbonyl}-3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidine
• IUPAC Traditional name: 1-{5-[(2E)-but-2-en-1-yl]-1,3,4-oxadiazole-2-carbonyl}-3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidine
• Synonyms: 3-[1-({5-[(2E)-but-2-en-1-yl]-1,3,4-oxadiazol-2-yl}carbonyl)piperidin-3-yl][1,2,4]triazolo[4,3-a]pyridine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 4
• H Acceptors: 6
• H Donor: 0
• Log P: 1.54
• LOG S: -3.08
• Polar Surface Area: 89.42 Å^2

JChem

• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.35538414
• LogD (pH = 7.4): 0.35556313
• Log P: 0.35556543
• Molar Refractivity: 100.8963 cm^3
• Polarizability: 35.608097 Å^3
• Polar Surface Area: 89.42 Å^2
• Rotatable Bonds: 4