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

• ChemBase ID: 857591
• Molecular Formular: C24H22FN3O
• Molecular Mass: 387.4493832
• Monoisotopic Mass: 387.17469056
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1c(cc(cc1)OC)F)Cc1cnccc1
• Canonical SMILES: COc1ccc(c(c1)F)C1N(CCc2c1[nH]c1c2cccc1)Cc1cccnc1
• InChI: InChI=1S/C24H22FN3O/c1-29-17-8-9-20(21(25)13-17)24-23-19(18-6-2-3-7-22(18)27-23)10-12-28(24)15-16-5-4-11-26-14-16/h2-9,11,13-14,24,27H,10,12,15H2,1H3
• InChIKey: JXOQUWYHZBGRLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.26934
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.066016
• LogD (pH = 7.4): 4.2465043
• Log P: 4.249366
• Molar Refractivity: 112.2924 cm^3
• Polarizability: 44.07885 Å^3
• Polar Surface Area: 41.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.28
• LOG S: -4.68
• Polar Surface Area: 41.15 Å^2
• Rotatable Bonds: 3