1-(5-{1H-pyrrolo[2,3-b]pyridin-4-yl}furan-2-carbonyl)piperidine

• ChemBase ID: 549488
• Molecular Formular: C17H17N3O2
• Molecular Mass: 295.33578
• Monoisotopic Mass: 295.1320768
• SMILES: c1(oc(c2c3c([nH]cc3)ncc2)cc1)C(=O)N1CCCCC1
• Canonical SMILES: O=C(c1ccc(o1)c1ccnc2c1cc[nH]2)N1CCCCC1
• InChI: InChI=1S/C17H17N3O2/c21-17(20-10-2-1-3-11-20)15-5-4-14(22-15)12-6-8-18-16-13(12)7-9-19-16/h4-9H,1-3,10-11H2,(H,18,19)
• InChIKey: CTPXOUXNNPXIED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-{1H-pyrrolo[2,3-b]pyridin-4-yl}furan-2-carbonyl)piperidine
• IUPAC Traditional name: 1-(5-{1H-pyrrolo[2,3-b]pyridin-4-yl}furan-2-carbonyl)piperidine
• Synonyms: 4-[5-(piperidin-1-ylcarbonyl)-2-furyl]-1H-pyrrolo[2,3-b]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.943802
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9959762
• LogD (pH = 7.4): 1.9976083
• Log P: 1.9976292
• Molar Refractivity: 83.3586 cm^3
• Polarizability: 33.12145 Å^3
• Polar Surface Area: 62.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.03
• LOG S: -3.94
• Polar Surface Area: 62.13 Å^2
• Rotatable Bonds: 2