2-[3-(3-hydroxy-3-methylbutyl)benzoyl]-1,2,3,4-tetrahydroisoquinolin-4-ol

• ChemBase ID: 633716
• Molecular Formular: C21H25NO3
• Molecular Mass: 339.4281
• Monoisotopic Mass: 339.18344367
• SMILES: N1(C(=O)c2cc(CCC(O)(C)C)ccc2)Cc2c(C(C1)O)cccc2
• Canonical SMILES: O=C(N1CC(O)c2c(C1)cccc2)c1cccc(c1)CCC(O)(C)C
• InChI: InChI=1S/C21H25NO3/c1-21(2,25)11-10-15-6-5-8-16(12-15)20(24)22-13-17-7-3-4-9-18(17)19(23)14-22/h3-9,12,19,23,25H,10-11,13-14H2,1-2H3
• InChIKey: HYVUFYJZMRRTOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(3-hydroxy-3-methylbutyl)benzoyl]-1,2,3,4-tetrahydroisoquinolin-4-ol
• IUPAC Traditional name: 2-[3-(3-hydroxy-3-methylbutyl)benzoyl]-3,4-dihydro-1H-isoquinolin-4-ol
• Synonyms: 2-[3-(3-hydroxy-3-methylbutyl)benzoyl]-1,2,3,4-tetrahydro-4-isoquinolinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.015108
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.7796354
• LogD (pH = 7.4): 2.7796354
• Log P: 2.7796354
• Molar Refractivity: 99.2884 cm^3
• Polarizability: 37.90757 Å^3
• Polar Surface Area: 60.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.3
• LOG S: -2.79
• Polar Surface Area: 60.77 Å^2
• Rotatable Bonds: 4