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

• ChemBase ID: 627789
• Molecular Formular: C15H16N2O
• Molecular Mass: 240.30034
• Monoisotopic Mass: 240.12626314
• SMILES: c1(c2ncccc2OC)c2c(CNCC2)ccc1
• Canonical SMILES: COc1cccnc1c1cccc2c1CCNC2
• InChI: InChI=1S/C15H16N2O/c1-18-14-6-3-8-17-15(14)13-5-2-4-11-10-16-9-7-12(11)13/h2-6,8,16H,7,9-10H2,1H3
• InChIKey: YFHGICXWXOLHSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.9388803
• LogD (pH = 7.4): 0.28435794
• Log P: 2.2292151
• Molar Refractivity: 71.6861 cm^3
• Polarizability: 29.203417 Å^3
• Polar Surface Area: 34.15 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.92
• LOG S: -1.58
• Polar Surface Area: 34.15 Å^2
• Rotatable Bonds: 2