2-(3-fluoro-4-methoxyphenyl)-3-(pyrrolidine-1-carbonyl)pyridine

• ChemBase ID: 766586
• Molecular Formular: C17H17FN2O2
• Molecular Mass: 300.3274832
• Monoisotopic Mass: 300.12740601
• SMILES: c1(C(=O)N2CCCC2)c(c2cc(c(cc2)OC)F)nccc1
• Canonical SMILES: COc1ccc(cc1F)c1ncccc1C(=O)N1CCCC1
• InChI: InChI=1S/C17H17FN2O2/c1-22-15-7-6-12(11-14(15)18)16-13(5-4-8-19-16)17(21)20-9-2-3-10-20/h4-8,11H,2-3,9-10H2,1H3
• InChIKey: VEPSLRFYCCOVQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-fluoro-4-methoxyphenyl)-3-(pyrrolidine-1-carbonyl)pyridine
• IUPAC Traditional name: 2-(3-fluoro-4-methoxyphenyl)-3-(pyrrolidine-1-carbonyl)pyridine
• Synonyms: 2-(3-fluoro-4-methoxyphenyl)-3-(pyrrolidin-1-ylcarbonyl)pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.474582
• LogD (pH = 7.4): 2.4774332
• Log P: 2.4774697
• Molar Refractivity: 81.7577 cm^3
• Polarizability: 32.01959 Å^3
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.1
• LOG S: -2.33
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 3