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

• ChemBase ID: 677787
• Molecular Formular: C25H32N4O2
• Molecular Mass: 420.54718
• Monoisotopic Mass: 420.25252628
• SMILES: N1(Cc2c(CC1)cccc2)CC(COc1ccc(CN(CCn2cncc2)C)cc1)O
• Canonical SMILES: OC(CN1CCc2c(C1)cccc2)COc1ccc(cc1)CN(CCn1cncc1)C
• InChI: InChI=1S/C25H32N4O2/c1-27(14-15-28-13-11-26-20-28)16-21-6-8-25(9-7-21)31-19-24(30)18-29-12-10-22-4-2-3-5-23(22)17-29/h2-9,11,13,20,24,30H,10,12,14-19H2,1H3
• InChIKey: JNKYKKRNEWBUIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.078419
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.9295
• LogD (pH = 7.4): 0.7562529
• Log P: 2.8165693
• Molar Refractivity: 124.9082 cm^3
• Polarizability: 48.212955 Å^3
• Polar Surface Area: 53.76 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.03
• LOG S: -2.95
• Polar Surface Area: 53.76 Å^2
• Rotatable Bonds: 10