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

• ChemBase ID: 818133
• Molecular Formular: C23H20FN3
• Molecular Mass: 357.4234032
• Monoisotopic Mass: 357.16412588
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1ccc(cc1)F)Cc1cnccc1
• Canonical SMILES: Fc1ccc(cc1)C1N(CCc2c1[nH]c1c2cccc1)Cc1cccnc1
• InChI: InChI=1S/C23H20FN3/c24-18-9-7-17(8-10-18)23-22-20(19-5-1-2-6-21(19)26-22)11-13-27(23)15-16-4-3-12-25-14-16/h1-10,12,14,23,26H,11,13,15H2
• InChIKey: ICWSSYFEHVMEDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.271564
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.9881775
• LogD (pH = 7.4): 4.3982506
• Log P: 4.4070373
• Molar Refractivity: 105.8292 cm^3
• Polarizability: 41.58691 Å^3
• Polar Surface Area: 31.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.22
• LOG S: -4.91
• Polar Surface Area: 31.92 Å^2
• Rotatable Bonds: 3