5-(5-fluoropyridin-2-yl)-1,2,3,4-tetrahydroisoquinoline

• ChemBase ID: 771481
• Molecular Formular: C14H13FN2
• Molecular Mass: 228.2648232
• Monoisotopic Mass: 228.10627665
• SMILES: c12c(c3ncc(cc3)F)cccc1CNCC2
• Canonical SMILES: Fc1ccc(nc1)c1cccc2c1CCNC2
• InChI: InChI=1S/C14H13FN2/c15-11-4-5-14(17-9-11)13-3-1-2-10-8-16-7-6-12(10)13/h1-5,9,16H,6-8H2
• InChIKey: KIBJHLBSMNPVQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(5-fluoropyridin-2-yl)-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: 5-(5-fluoropyridin-2-yl)-1,2,3,4-tetrahydroisoquinoline
• Synonyms: 5-(5-fluoropyridin-2-yl)-1,2,3,4-tetrahydroisoquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.62380946
• LogD (pH = 7.4): 0.5619525
• Log P: 2.5295885
• Molar Refractivity: 65.4393 cm^3
• Polarizability: 26.284763 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 1.74
• LOG S: -1.34
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 1