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

• ChemBase ID: 640719
• Molecular Formular: C18H16N2
• Molecular Mass: 260.33304
• Monoisotopic Mass: 260.13134852
• SMILES: c1(c2c3c(CNCC3)ccc2)c2c(ccn1)cccc2
• Canonical SMILES: C1NCc2c(C1)c(ccc2)c1nccc2c1cccc2
• InChI: InChI=1S/C18H16N2/c1-2-6-16-13(4-1)8-11-20-18(16)17-7-3-5-14-12-19-10-9-15(14)17/h1-8,11,19H,9-10,12H2
• InChIKey: DOYQBAYLRNHQRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1,2,3,4-tetrahydroisoquinolin-5-yl)isoquinoline
• IUPAC Traditional name: 1-(1,2,3,4-tetrahydroisoquinolin-5-yl)isoquinoline
• Synonyms: 1',2',3',4'-tetrahydro-1,5'-biisoquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.19096181
• LogD (pH = 7.4): 1.4161799
• Log P: 3.3763633
• Molar Refractivity: 81.6731 cm^3
• Polarizability: 34.393528 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: 3.05
• LOG S: -2.7
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 1