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

• ChemBase ID: 497462
• Molecular Formular: C22H30N2O2
• Molecular Mass: 354.4858
• Monoisotopic Mass: 354.23072821
• SMILES: N1(Cc2c(CC1)cccc2)CC(COc1cc(CNC(C)C)ccc1)O
• Canonical SMILES: OC(CN1CCc2c(C1)cccc2)COc1cccc(c1)CNC(C)C
• InChI: InChI=1S/C22H30N2O2/c1-17(2)23-13-18-6-5-9-22(12-18)26-16-21(25)15-24-11-10-19-7-3-4-8-20(19)14-24/h3-9,12,17,21,23,25H,10-11,13-16H2,1-2H3
• InChIKey: JHYZNVASBYJPNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.078435
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.4936252
• LogD (pH = 7.4): 0.2296109
• Log P: 3.2999775
• Molar Refractivity: 106.8404 cm^3
• Polarizability: 41.902267 Å^3
• Polar Surface Area: 44.73 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.4
• LOG S: -2.92
• Polar Surface Area: 44.73 Å^2
• Rotatable Bonds: 7