2-({[3-(2,3-dihydro-1H-isoindol-2-yl)propyl]amino}methyl)-8-fluoroquinolin-4-ol

• ChemBase ID: 453024
• Molecular Formular: C21H22FN3O
• Molecular Mass: 351.4172832
• Monoisotopic Mass: 351.17469056
• SMILES: c12c(c(cc(n1)CNCCCN1Cc3c(C1)cccc3)O)cccc2F
• Canonical SMILES: Oc1cc(CNCCCN2Cc3c(C2)cccc3)nc2c1cccc2F
• InChI: InChI=1S/C21H22FN3O/c22-19-8-3-7-18-20(26)11-17(24-21(18)19)12-23-9-4-10-25-13-15-5-1-2-6-16(15)14-25/h1-3,5-8,11,23H,4,9-10,12-14H2,(H,24,26)
• InChIKey: YDYYIFCAOHQFNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({[3-(2,3-dihydro-1H-isoindol-2-yl)propyl]amino}methyl)-8-fluoroquinolin-4-ol
• IUPAC Traditional name: 2-({[3-(1,3-dihydroisoindol-2-yl)propyl]amino}methyl)-8-fluoroquinolin-4-ol
• Synonyms: 2-({[3-(1,3-dihydro-2H-isoindol-2-yl)propyl]amino}methyl)-8-fluoroquinolin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.2075405
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.85372686
• LogD (pH = 7.4): 1.8055145
• Log P: 2.8264067
• Molar Refractivity: 100.9541 cm^3
• Polarizability: 40.17553 Å^3
• Polar Surface Area: 48.39 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.64
• LOG S: -3.86
• Polar Surface Area: 48.39 Å^2
• Rotatable Bonds: 6