1-[(2-{furo[3,2-c]pyridin-4-yloxy}phenyl)methyl]-4-methylpiperazine

• ChemBase ID: 863117
• Molecular Formular: C19H21N3O2
• Molecular Mass: 323.38894
• Monoisotopic Mass: 323.16337693
• SMILES: c1(c2c(occ2)ccn1)Oc1c(CN2CCN(CC2)C)cccc1
• Canonical SMILES: CN1CCN(CC1)Cc1ccccc1Oc1nccc2c1cco2
• InChI: InChI=1S/C19H21N3O2/c1-21-9-11-22(12-10-21)14-15-4-2-3-5-17(15)24-19-16-7-13-23-18(16)6-8-20-19/h2-8,13H,9-12,14H2,1H3
• InChIKey: XJQHKFHEZKZNMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-{furo[3,2-c]pyridin-4-yloxy}phenyl)methyl]-4-methylpiperazine
• IUPAC Traditional name: 1-[(2-{furo[3,2-c]pyridin-4-yloxy}phenyl)methyl]-4-methylpiperazine
• Synonyms: 4-{2-[(4-methylpiperazin-1-yl)methyl]phenoxy}furo[3,2-c]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.23967367
• LogD (pH = 7.4): 2.011863
• Log P: 2.797958
• Molar Refractivity: 93.8893 cm^3
• Polarizability: 37.544228 Å^3
• Polar Surface Area: 41.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.54
• LOG S: -1.86
• Polar Surface Area: 41.74 Å^2
• Rotatable Bonds: 4