1-[3-(4-fluorophenoxy)propyl]-4-{1H-pyrrolo[2,3-b]pyridin-6-yl}piperazine

• ChemBase ID: 497122
• Molecular Formular: C20H23FN4O
• Molecular Mass: 354.4212232
• Monoisotopic Mass: 354.1855896
• SMILES: n1c(N2CCN(CC2)CCCOc2ccc(F)cc2)ccc2c1[nH]cc2
• Canonical SMILES: Fc1ccc(cc1)OCCCN1CCN(CC1)c1ccc2c(n1)[nH]cc2
• InChI: InChI=1S/C20H23FN4O/c21-17-3-5-18(6-4-17)26-15-1-10-24-11-13-25(14-12-24)19-7-2-16-8-9-22-20(16)23-19/h2-9H,1,10-15H2,(H,22,23)
• InChIKey: QHENBTKSDXIEOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(4-fluorophenoxy)propyl]-4-{1H-pyrrolo[2,3-b]pyridin-6-yl}piperazine
• IUPAC Traditional name: 1-[3-(4-fluorophenoxy)propyl]-4-{1H-pyrrolo[2,3-b]pyridin-6-yl}piperazine
• Synonyms: 6-{4-[3-(4-fluorophenoxy)propyl]piperazin-1-yl}-1H-pyrrolo[2,3-b]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.499148
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.298773
• LogD (pH = 7.4): 3.0991592
• Log P: 3.6181297
• Molar Refractivity: 101.3664 cm^3
• Polarizability: 38.717915 Å^3
• Polar Surface Area: 44.39 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.2
• LOG S: -3.51
• Polar Surface Area: 44.39 Å^2
• Rotatable Bonds: 6