3-(pyrrolidine-1-carbonyl)-2-(3,4,5-trifluorophenyl)pyridine

• ChemBase ID: 865425
• Molecular Formular: C16H13F3N2O
• Molecular Mass: 306.2824296
• Monoisotopic Mass: 306.09799771
• SMILES: c1(C(=O)N2CCCC2)c(c2cc(c(c(c2)F)F)F)nccc1
• Canonical SMILES: O=C(c1cccnc1c1cc(F)c(c(c1)F)F)N1CCCC1
• InChI: InChI=1S/C16H13F3N2O/c17-12-8-10(9-13(18)14(12)19)15-11(4-3-5-20-15)16(22)21-6-1-2-7-21/h3-5,8-9H,1-2,6-7H2
• InChIKey: LIBVSGAQQKVKTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(pyrrolidine-1-carbonyl)-2-(3,4,5-trifluorophenyl)pyridine
• IUPAC Traditional name: 3-(pyrrolidine-1-carbonyl)-2-(3,4,5-trifluorophenyl)pyridine
• Synonyms: 3-(pyrrolidin-1-ylcarbonyl)-2-(3,4,5-trifluorophenyl)pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9185605
• LogD (pH = 7.4): 2.9205198
• Log P: 2.9205449
• Molar Refractivity: 75.7273 cm^3
• Polarizability: 28.908548 Å^3
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 1.15
• LOG S: -2.42
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 2