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

• ChemBase ID: 693715
• Molecular Formular: C23H32N2O3
• Molecular Mass: 384.51178
• Monoisotopic Mass: 384.24129289
• SMILES: N1(Cc2c(CC1)cccc2)CC(COc1cc(CN(CCCO)C)ccc1)O
• Canonical SMILES: OCCCN(Cc1cccc(c1)OCC(CN1CCc2c(C1)cccc2)O)C
• InChI: InChI=1S/C23H32N2O3/c1-24(11-5-13-26)15-19-6-4-9-23(14-19)28-18-22(27)17-25-12-10-20-7-2-3-8-21(20)16-25/h2-4,6-9,14,22,26-27H,5,10-13,15-18H2,1H3
• InChIKey: GNPOBUVOANUQFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-{[(3-hydroxypropyl)(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-(3-{[(3-hydroxypropyl)(methyl)amino]methyl}phenoxy)propan-2-ol
• Synonyms: 3-[{3-[3-(3,4-dihydroisoquinolin-2(1H)-yl)-2-hydroxypropoxy]benzyl}(methyl)amino]propan-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.072396
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.334742
• LogD (pH = 7.4): 0.14786156
• Log P: 2.2795002
• Molar Refractivity: 114.1254 cm^3
• Polarizability: 44.34389 Å^3
• Polar Surface Area: 56.17 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: 3.1
• LOG S: -3.64
• Polar Surface Area: 56.17 Å^2
• Rotatable Bonds: 10