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

• ChemBase ID: 705099
• Molecular Formular: C24H20F3N3
• Molecular Mass: 407.4309096
• Monoisotopic Mass: 407.16093232
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1cc(C(F)(F)F)ccc1)Cc1ncccc1
• Canonical SMILES: FC(c1cccc(c1)C1N(CCc2c1[nH]c1c2cccc1)Cc1ccccn1)(F)F
• InChI: InChI=1S/C24H20F3N3/c25-24(26,27)17-7-5-6-16(14-17)23-22-20(19-9-1-2-10-21(19)29-22)11-13-30(23)15-18-8-3-4-12-28-18/h1-10,12,14,23,29H,11,13,15H2
• InChIKey: MXAGKVFVONFPOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.27153
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.1637683
• LogD (pH = 7.4): 5.2228465
• Log P: 5.223655
• Molar Refractivity: 111.0643 cm^3
• Polarizability: 42.78003 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: -6.32
• Polar Surface Area: 31.92 Å^2
• Rotatable Bonds: 3