2-[4-(1-phenyl-1H-imidazol-4-yl)benzoyl]-1,2,3,4-tetrahydroisoquinolin-4-ol

• ChemBase ID: 341224
• Molecular Formular: C25H21N3O2
• Molecular Mass: 395.45314
• Monoisotopic Mass: 395.16337693
• SMILES: N1(C(=O)c2ccc(c3ncn(c3)c3ccccc3)cc2)Cc2c(C(C1)O)cccc2
• Canonical SMILES: O=C(N1CC(O)c2c(C1)cccc2)c1ccc(cc1)c1ncn(c1)c1ccccc1
• InChI: InChI=1S/C25H21N3O2/c29-24-16-27(14-20-6-4-5-9-22(20)24)25(30)19-12-10-18(11-13-19)23-15-28(17-26-23)21-7-2-1-3-8-21/h1-13,15,17,24,29H,14,16H2
• InChIKey: OIJBSPIWOTTWNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(1-phenyl-1H-imidazol-4-yl)benzoyl]-1,2,3,4-tetrahydroisoquinolin-4-ol
• IUPAC Traditional name: 2-[4-(1-phenylimidazol-4-yl)benzoyl]-3,4-dihydro-1H-isoquinolin-4-ol
• Synonyms: 2-[4-(1-phenyl-1H-imidazol-4-yl)benzoyl]-1,2,3,4-tetrahydroisoquinolin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.03404
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.6911335
• LogD (pH = 7.4): 3.9089727
• Log P: 3.912844
• Molar Refractivity: 126.7721 cm^3
• Polarizability: 46.25242 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.36
• LOG S: -4.58
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 3