3-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]-1-{1H-pyrrolo[2,3-b]pyridin-6-yl}piperidine

• ChemBase ID: 855098
• Molecular Formular: C17H21N5O
• Molecular Mass: 311.38154
• Monoisotopic Mass: 311.17461032
• SMILES: n1c(onc1C(C)C)C1CN(c2nc3[nH]ccc3cc2)CCC1
• Canonical SMILES: CC(c1noc(n1)C1CCCN(C1)c1ccc2c(n1)[nH]cc2)C
• InChI: InChI=1S/C17H21N5O/c1-11(2)15-20-17(23-21-15)13-4-3-9-22(10-13)14-6-5-12-7-8-18-16(12)19-14/h5-8,11,13H,3-4,9-10H2,1-2H3,(H,18,19)
• InChIKey: YWKYBICDIYZYGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]-1-{1H-pyrrolo[2,3-b]pyridin-6-yl}piperidine
• IUPAC Traditional name: 3-(3-isopropyl-1,2,4-oxadiazol-5-yl)-1-{1H-pyrrolo[2,3-b]pyridin-6-yl}piperidine
• Synonyms: 6-[3-(3-isopropyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-1H-pyrrolo[2,3-b]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.499598
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.574438
• LogD (pH = 7.4): 4.116801
• Log P: 4.1313677
• Molar Refractivity: 90.2071 cm^3
• Polarizability: 33.657692 Å^3
• Polar Surface Area: 70.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.74
• LOG S: -2.95
• Polar Surface Area: 70.84 Å^2
• Rotatable Bonds: 3