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

• ChemBase ID: 861210
• Molecular Formular: C26H31N3O2
• Molecular Mass: 417.54324
• Monoisotopic Mass: 417.24162725
• SMILES: N1(Cc2c(CC1)cccc2)CC(COc1cc(CNCCc2cnccc2)ccc1)O
• Canonical SMILES: OC(CN1CCc2c(C1)cccc2)COc1cccc(c1)CNCCc1cccnc1
• InChI: InChI=1S/C26H31N3O2/c30-25(19-29-14-11-23-7-1-2-8-24(23)18-29)20-31-26-9-3-5-22(15-26)17-28-13-10-21-6-4-12-27-16-21/h1-9,12,15-16,25,28,30H,10-11,13-14,17-20H2
• InChIKey: VBRHNWKGNBLPEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.07843
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.4606771
• LogD (pH = 7.4): 0.37686956
• Log P: 3.3220565
• Molar Refractivity: 124.8837 cm^3
• Polarizability: 48.67948 Å^3
• Polar Surface Area: 57.62 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.17
• LOG S: -3.72
• Polar Surface Area: 57.62 Å^2
• Rotatable Bonds: 10