1-[4-(morpholin-4-ylmethyl)phenoxy]-3-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-2-ol

• ChemBase ID: 777676
• Molecular Formular: C23H30N2O3
• Molecular Mass: 382.4959
• Monoisotopic Mass: 382.22564283
• SMILES: N1(Cc2c(CC1)cccc2)CC(COc1ccc(CN2CCOCC2)cc1)O
• Canonical SMILES: OC(CN1CCc2c(C1)cccc2)COc1ccc(cc1)CN1CCOCC1
• InChI: InChI=1S/C23H30N2O3/c26-22(17-25-10-9-20-3-1-2-4-21(20)16-25)18-28-23-7-5-19(6-8-23)15-24-11-13-27-14-12-24/h1-8,22,26H,9-18H2
• InChIKey: MTCTZZLMLFXYRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(morpholin-4-ylmethyl)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-(morpholin-4-ylmethyl)phenoxy]propan-2-ol
• Synonyms: 1-(3,4-dihydro-2(1H)-isoquinolinyl)-3-[4-(4-morpholinylmethyl)phenoxy]-2-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.078418
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.1374102
• LogD (pH = 7.4): 1.7819772
• Log P: 2.691142
• Molar Refractivity: 112.0422 cm^3
• Polarizability: 43.684566 Å^3
• Polar Surface Area: 45.17 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.94
• LOG S: -1.91
• Polar Surface Area: 45.17 Å^2
• Rotatable Bonds: 7