N-(4-{[1-(4-fluorophenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}phenyl)acetamide

• ChemBase ID: 344871
• Molecular Formular: C26H24FN3O
• Molecular Mass: 413.4866632
• Monoisotopic Mass: 413.19034062
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1ccc(cc1)F)Cc1ccc(NC(=O)C)cc1
• Canonical SMILES: CC(=O)Nc1ccc(cc1)CN1CCc2c(C1c1ccc(cc1)F)[nH]c1c2cccc1
• InChI: InChI=1S/C26H24FN3O/c1-17(31)28-21-12-6-18(7-13-21)16-30-15-14-23-22-4-2-3-5-24(22)29-25(23)26(30)19-8-10-20(27)11-9-19/h2-13,26,29H,14-16H2,1H3,(H,28,31)
• InChIKey: BJSLTLWVYJQZDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-{[1-(4-fluorophenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}phenyl)acetamide
• IUPAC Traditional name: N-(4-{[1-(4-fluorophenyl)-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}phenyl)acetamide
• Synonyms: N-(4-{[1-(4-fluorophenyl)-1,3,4,9-tetrahydro-2H-beta-carbolin-2-yl]methyl}phenyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.349841
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 4.1823044
• LogD (pH = 7.4): 4.8421664
• Log P: 4.8624196
• Molar Refractivity: 122.8491 cm^3
• Polarizability: 47.347115 Å^3
• Polar Surface Area: 48.13 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 4.74
• LOG S: -5.99
• Polar Surface Area: 48.13 Å^2
• Rotatable Bonds: 4