2-(1,2,3,4-tetrahydroisoquinolin-5-yl)quinoline

• ChemBase ID: 659387
• Molecular Formular: C18H16N2
• Molecular Mass: 260.33304
• Monoisotopic Mass: 260.13134852
• SMILES: n1c(c2c3c(CNCC3)ccc2)ccc2c1cccc2
• Canonical SMILES: C1NCc2c(C1)c(ccc2)c1ccc2c(n1)cccc2
• InChI: InChI=1S/C18H16N2/c1-2-7-17-13(4-1)8-9-18(20-17)16-6-3-5-14-12-19-11-10-15(14)16/h1-9,19H,10-12H2
• InChIKey: LPZCNZJMRYSRAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.6055371
• LogD (pH = 7.4): 1.7962834
• Log P: 3.7622135
• Molar Refractivity: 81.3011 cm^3
• Polarizability: 34.397636 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: 3.09
• LOG S: -2.73
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 1