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

• ChemBase ID: 693742
• Molecular Formular: C26H31N3O2
• Molecular Mass: 417.54324
• Monoisotopic Mass: 417.24162725
• SMILES: N1(Cc2c(CC1)cccc2)CC(COc1c(CN(Cc2cnccc2)C)cccc1)O
• Canonical SMILES: OC(CN1CCc2c(C1)cccc2)COc1ccccc1CN(Cc1cccnc1)C
• InChI: InChI=1S/C26H31N3O2/c1-28(16-21-7-6-13-27-15-21)17-24-10-4-5-11-26(24)31-20-25(30)19-29-14-12-22-8-2-3-9-23(22)18-29/h2-11,13,15,25,30H,12,14,16-20H2,1H3
• InChIKey: NNQPXLJBFDWFNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-{[methyl(pyridin-3-ylmethyl)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-(2-{[methyl(pyridin-3-ylmethyl)amino]methyl}phenoxy)propan-2-ol
• Synonyms: 1-(3,4-dihydro-2(1H)-isoquinolinyl)-3-(2-{[methyl(3-pyridinylmethyl)amino]methyl}phenoxy)-2-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.078397
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.0318259
• LogD (pH = 7.4): 2.316152
• Log P: 3.416443
• Molar Refractivity: 125.4234 cm^3
• Polarizability: 48.75552 Å^3
• Polar Surface Area: 48.83 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.3
• LOG S: -2.67
• Polar Surface Area: 48.83 Å^2
• Rotatable Bonds: 9