1-(4-{[methyl(oxan-4-yl)amino]methyl}phenoxy)-3-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-2-ol

• ChemBase ID: 500230
• Molecular Formular: C25H34N2O3
• Molecular Mass: 410.54906
• Monoisotopic Mass: 410.25694296
• SMILES: N1(Cc2c(CC1)cccc2)CC(COc1ccc(CN(C2CCOCC2)C)cc1)O
• Canonical SMILES: OC(CN1CCc2c(C1)cccc2)COc1ccc(cc1)CN(C1CCOCC1)C
• InChI: InChI=1S/C25H34N2O3/c1-26(23-11-14-29-15-12-23)16-20-6-8-25(9-7-20)30-19-24(28)18-27-13-10-21-4-2-3-5-22(21)17-27/h2-9,23-24,28H,10-19H2,1H3
• InChIKey: GMXXPLMJOYHVHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-{[methyl(oxan-4-yl)amino]methyl}phenoxy)-3-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-2-ol
• IUPAC Traditional name: 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-{[methyl(oxan-4-yl)amino]methyl}phenoxy)propan-2-ol
• Synonyms: 1-(3,4-dihydro-2(1H)-isoquinolinyl)-3-(4-{[methyl(tetrahydro-2H-pyran-4-yl)amino]methyl}phenoxy)-2-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.078429
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.1118128
• LogD (pH = 7.4): -0.03545348
• Log P: 2.8708286
• Molar Refractivity: 121.4432 cm^3
• Polarizability: 47.37271 Å^3
• Polar Surface Area: 45.17 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.66
• LOG S: -2.5
• Polar Surface Area: 45.17 Å^2
• Rotatable Bonds: 8