N-(2-cyclobutyl-1,2,3,4-tetrahydroisoquinolin-7-yl)-4-(trifluoromethyl)benzamide

• ChemBase ID: 434177
• Molecular Formular: C21H21F3N2O
• Molecular Mass: 374.3994496
• Monoisotopic Mass: 374.16059796
• SMILES: N1(Cc2c(CC1)ccc(NC(=O)c1ccc(C(F)(F)F)cc1)c2)C1CCC1
• Canonical SMILES: O=C(c1ccc(cc1)C(F)(F)F)Nc1ccc2c(c1)CN(CC2)C1CCC1
• InChI: InChI=1S/C21H21F3N2O/c22-21(23,24)17-7-4-15(5-8-17)20(27)25-18-9-6-14-10-11-26(13-16(14)12-18)19-2-1-3-19/h4-9,12,19H,1-3,10-11,13H2,(H,25,27)
• InChIKey: ILLAAFDESCBNSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-cyclobutyl-1,2,3,4-tetrahydroisoquinolin-7-yl)-4-(trifluoromethyl)benzamide
• IUPAC Traditional name: N-(2-cyclobutyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-(trifluoromethyl)benzamide
• Synonyms: N-(2-cyclobutyl-1,2,3,4-tetrahydro-7-isoquinolinyl)-4-(trifluoromethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.678083
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9333334
• LogD (pH = 7.4): 3.6788557
• Log P: 4.834398
• Molar Refractivity: 101.2297 cm^3
• Polarizability: 36.782337 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.83
• LOG S: -5.72
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 3