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

• ChemBase ID: 679753
• Molecular Formular: C25H34N2O2
• Molecular Mass: 394.54966
• Monoisotopic Mass: 394.26202834
• SMILES: N1(Cc2c(CC1)cccc2)CC(COc1ccc(CNC2CCCCC2)cc1)O
• Canonical SMILES: OC(CN1CCc2c(C1)cccc2)COc1ccc(cc1)CNC1CCCCC1
• InChI: InChI=1S/C25H34N2O2/c28-24(18-27-15-14-21-6-4-5-7-22(21)17-27)19-29-25-12-10-20(11-13-25)16-26-23-8-2-1-3-9-23/h4-7,10-13,23-24,26,28H,1-3,8-9,14-19H2
• InChIKey: PNUVFOOWTKUGCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.078456
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.4974111
• LogD (pH = 7.4): 0.96702796
• Log P: 4.3258653
• Molar Refractivity: 118.6872 cm^3
• Polarizability: 46.70206 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: 4.6
• LOG S: -3.9
• Polar Surface Area: 44.73 Å^2
• Rotatable Bonds: 8