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

• ChemBase ID: 616310
• Molecular Formular: C24H20F3N3
• Molecular Mass: 407.4309096
• Monoisotopic Mass: 407.16093232
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1cc(C(F)(F)F)ccc1)Cc1cnccc1
• Canonical SMILES: FC(c1cccc(c1)C1N(CCc2c1[nH]c1c2cccc1)Cc1cccnc1)(F)F
• InChI: InChI=1S/C24H20F3N3/c25-24(26,27)18-7-3-6-17(13-18)23-22-20(19-8-1-2-9-21(19)29-22)10-12-30(23)15-16-5-4-11-28-14-16/h1-9,11,13-14,23,29H,10,12,15H2
• InChIKey: ATRFDEZFWAUHLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.27156
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.932892
• LogD (pH = 7.4): 5.1388135
• Log P: 5.142184
• Molar Refractivity: 111.5865 cm^3
• Polarizability: 42.779198 Å^3
• Polar Surface Area: 31.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.96
• LOG S: -6.0
• Polar Surface Area: 31.92 Å^2
• Rotatable Bonds: 3