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

• ChemBase ID: 373992
• Molecular Formular: C23H23FN2O2
• Molecular Mass: 378.4393232
• Monoisotopic Mass: 378.17435621
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1ccc(cc1)F)C(=O)C1CCOCC1
• Canonical SMILES: Fc1ccc(cc1)C1N(CCc2c1[nH]c1c2cccc1)C(=O)C1CCOCC1
• InChI: InChI=1S/C23H23FN2O2/c24-17-7-5-15(6-8-17)22-21-19(18-3-1-2-4-20(18)25-21)9-12-26(22)23(27)16-10-13-28-14-11-16/h1-8,16,22,25H,9-14H2
• InChIKey: YMHNXJBEXZWUAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.180309
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.548136
• LogD (pH = 7.4): 3.5481365
• Log P: 3.5481365
• Molar Refractivity: 106.3954 cm^3
• Polarizability: 41.779255 Å^3
• Polar Surface Area: 45.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 1.96
• LOG S: -5.19
• Polar Surface Area: 45.33 Å^2
• Rotatable Bonds: 2