4-(6-methoxypyridin-2-yl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)phenol

• ChemBase ID: 520410
• Molecular Formular: C22H22N2O2
• Molecular Mass: 346.42228
• Monoisotopic Mass: 346.16812795
• SMILES: c1(cc(c2nc(OC)ccc2)ccc1O)CN1Cc2c(CC1)cccc2
• Canonical SMILES: COc1cccc(n1)c1ccc(c(c1)CN1CCc2c(C1)cccc2)O
• InChI: InChI=1S/C22H22N2O2/c1-26-22-8-4-7-20(23-22)17-9-10-21(25)19(13-17)15-24-12-11-16-5-2-3-6-18(16)14-24/h2-10,13,25H,11-12,14-15H2,1H3
• InChIKey: LTLOCKBKIKUSHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(6-methoxypyridin-2-yl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)phenol
• IUPAC Traditional name: 2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-(6-methoxypyridin-2-yl)phenol
• Synonyms: 2-(3,4-dihydro-2(1H)-isoquinolinylmethyl)-4-(6-methoxy-2-pyridinyl)phenol

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 7.845177
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5629971
• LogD (pH = 7.4): 3.1376445
• Log P: 3.5424109
• Molar Refractivity: 103.8878 cm^3
• Polarizability: 41.237236 Å^3
• Polar Surface Area: 45.59 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 3
• H Acceptors: 4
• H Donor: 1
• Log P: 4.18
• LOG S: -4.17
• Polar Surface Area: 45.59 Å^2