2-(3-{[1-(4-fluorophenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}phenoxy)ethan-1-ol

• ChemBase ID: 321292
• Molecular Formular: C26H25FN2O2
• Molecular Mass: 416.4873032
• Monoisotopic Mass: 416.19000627
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1ccc(cc1)F)Cc1cc(OCCO)ccc1
• Canonical SMILES: OCCOc1cccc(c1)CN1CCc2c(C1c1ccc(cc1)F)[nH]c1c2cccc1
• InChI: InChI=1S/C26H25FN2O2/c27-20-10-8-19(9-11-20)26-25-23(22-6-1-2-7-24(22)28-25)12-13-29(26)17-18-4-3-5-21(16-18)31-15-14-30/h1-11,16,26,28,30H,12-15,17H2
• InChIKey: MKCSNCQRDIQPCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.073723
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.1857853
• LogD (pH = 7.4): 4.7613454
• Log P: 4.776936
• Molar Refractivity: 120.7416 cm^3
• Polarizability: 47.439068 Å^3
• Polar Surface Area: 48.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 4.77
• LOG S: -5.27
• Polar Surface Area: 48.49 Å^2
• Rotatable Bonds: 6