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

• ChemBase ID: 835865
• Molecular Formular: C28H32N2O2
• Molecular Mass: 428.56588
• Monoisotopic Mass: 428.24637827
• SMILES: C1(CC1)(NCc1c(OCC(CN2Cc3c(CC2)cccc3)O)cccc1)c1ccccc1
• Canonical SMILES: OC(CN1CCc2c(C1)cccc2)COc1ccccc1CNC1(CC1)c1ccccc1
• InChI: InChI=1S/C28H32N2O2/c31-26(20-30-17-14-22-8-4-5-10-24(22)19-30)21-32-27-13-7-6-9-23(27)18-29-28(15-16-28)25-11-2-1-3-12-25/h1-13,26,29,31H,14-21H2
• InChIKey: NECGDKSXTQVGPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.078398
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.60082096
• LogD (pH = 7.4): 2.8918788
• Log P: 4.640401
• Molar Refractivity: 129.3864 cm^3
• Polarizability: 50.78916 Å^3
• Polar Surface Area: 44.73 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 4.07
• LOG S: -3.9
• Polar Surface Area: 44.73 Å^2
• Rotatable Bonds: 9