7-(2-methoxypyridin-3-yl)-1,2,3,4-tetrahydroisoquinoline

• ChemBase ID: 589940
• Molecular Formular: C15H16N2O
• Molecular Mass: 240.30034
• Monoisotopic Mass: 240.12626314
• SMILES: c1(c2c(nccc2)OC)cc2c(cc1)CCNC2
• Canonical SMILES: COc1ncccc1c1ccc2c(c1)CNCC2
• InChI: InChI=1S/C15H16N2O/c1-18-15-14(3-2-7-17-15)12-5-4-11-6-8-16-10-13(11)9-12/h2-5,7,9,16H,6,8,10H2,1H3
• InChIKey: JWEHDPICIQJIKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(2-methoxypyridin-3-yl)-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: 7-(2-methoxypyridin-3-yl)-1,2,3,4-tetrahydroisoquinoline
• Synonyms: 7-(2-methoxypyridin-3-yl)-1,2,3,4-tetrahydroisoquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.7165886
• LogD (pH = 7.4): 0.4683156
• Log P: 2.4378223
• Molar Refractivity: 72.3716 cm^3
• Polarizability: 29.203949 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: 2.22
• LOG S: -1.84
• Polar Surface Area: 34.15 Å^2
• Rotatable Bonds: 2