1-(4-fluorophenyl)-2-(4,4,4-trifluorobutyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole

• ChemBase ID: 591469
• Molecular Formular: C21H20F4N2
• Molecular Mass: 376.3905128
• Monoisotopic Mass: 376.15626153
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1ccc(cc1)F)CCCC(F)(F)F
• Canonical SMILES: Fc1ccc(cc1)C1N(CCCC(F)(F)F)CCc2c1[nH]c1c2cccc1
• InChI: InChI=1S/C21H20F4N2/c22-15-8-6-14(7-9-15)20-19-17(16-4-1-2-5-18(16)26-19)10-13-27(20)12-3-11-21(23,24)25/h1-2,4-9,20,26H,3,10-13H2
• InChIKey: WKNRHCOCDLFJNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-fluorophenyl)-2-(4,4,4-trifluorobutyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole
• IUPAC Traditional name: 1-(4-fluorophenyl)-2-(4,4,4-trifluorobutyl)-1H,3H,4H,9H-pyrido[3,4-b]indole
• Synonyms: 1-(4-fluorophenyl)-2-(4,4,4-trifluorobutyl)-2,3,4,9-tetrahydro-1H-beta-carboline

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.27193
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.712012
• LogD (pH = 7.4): 5.392734
• Log P: 5.414297
• Molar Refractivity: 98.0304 cm^3
• Polarizability: 37.487858 Å^3
• Polar Surface Area: 19.03 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 1
• H Donor: 1
• Log P: 4.73
• LOG S: -6.15
• Polar Surface Area: 19.03 Å^2
• Rotatable Bonds: 4