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

• ChemBase ID: 587432
• Molecular Formular: C27H33N3O2
• Molecular Mass: 431.56982
• Monoisotopic Mass: 431.25727731
• SMILES: N1(Cc2c(CC1)cccc2)CC(COc1cc(CN(CCc2ncccc2)C)ccc1)O
• Canonical SMILES: OC(CN1CCc2c(C1)cccc2)COc1cccc(c1)CN(CCc1ccccn1)C
• InChI: InChI=1S/C27H33N3O2/c1-29(15-13-25-10-4-5-14-28-25)18-22-7-6-11-27(17-22)32-21-26(31)20-30-16-12-23-8-2-3-9-24(23)19-30/h2-11,14,17,26,31H,12-13,15-16,18-21H2,1H3
• InChIKey: DUANZBTZHWHVBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.07842
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.9618756
• LogD (pH = 7.4): 1.491306
• Log P: 3.734928
• Molar Refractivity: 129.6006 cm^3
• Polarizability: 50.52547 Å^3
• Polar Surface Area: 48.83 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.63
• LOG S: -3.74
• Polar Surface Area: 48.83 Å^2
• Rotatable Bonds: 10