1-[2-fluoro-4-(pyrrolidin-1-ylmethyl)phenoxy]isoquinoline

• ChemBase ID: 321928
• Molecular Formular: C20H19FN2O
• Molecular Mass: 322.3760632
• Monoisotopic Mass: 322.14814146
• SMILES: c1(Oc2c(cc(CN3CCCC3)cc2)F)nccc2c1cccc2
• Canonical SMILES: Fc1cc(ccc1Oc1nccc2c1cccc2)CN1CCCC1
• InChI: InChI=1S/C20H19FN2O/c21-18-13-15(14-23-11-3-4-12-23)7-8-19(18)24-20-17-6-2-1-5-16(17)9-10-22-20/h1-2,5-10,13H,3-4,11-12,14H2
• InChIKey: XISZIICBYNRAID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-fluoro-4-(pyrrolidin-1-ylmethyl)phenoxy]isoquinoline
• IUPAC Traditional name: 1-[2-fluoro-4-(pyrrolidin-1-ylmethyl)phenoxy]isoquinoline
• Synonyms: 1-[2-fluoro-4-(pyrrolidin-1-ylmethyl)phenoxy]isoquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.762256
• LogD (pH = 7.4): 3.5346928
• Log P: 4.329691
• Molar Refractivity: 93.2057 cm^3
• Polarizability: 36.938797 Å^3
• Polar Surface Area: 25.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.61
• LOG S: -3.63
• Polar Surface Area: 25.36 Å^2
• Rotatable Bonds: 4