1-{4-fluoro-3-[3-(pyridin-3-yl)propyl]phenyl}ethan-1-one

• ChemBase ID: 681638
• Molecular Formular: C16H16FNO
• Molecular Mass: 257.3027432
• Monoisotopic Mass: 257.12159236
• SMILES: c1(cc(c(cc1)F)CCCc1cnccc1)C(=O)C
• Canonical SMILES: CC(=O)c1ccc(c(c1)CCCc1cccnc1)F
• InChI: InChI=1S/C16H16FNO/c1-12(19)14-7-8-16(17)15(10-14)6-2-4-13-5-3-9-18-11-13/h3,5,7-11H,2,4,6H2,1H3
• InChIKey: SJORGTPJRZKZTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-fluoro-3-[3-(pyridin-3-yl)propyl]phenyl}ethan-1-one
• IUPAC Traditional name: 1-{4-fluoro-3-[3-(pyridin-3-yl)propyl]phenyl}ethanone
• Synonyms: 1-[4-fluoro-3-(3-pyridin-3-ylpropyl)phenyl]ethanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.17406
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1540477
• LogD (pH = 7.4): 3.431286
• Log P: 3.4368541
• Molar Refractivity: 73.4595 cm^3
• Polarizability: 27.777834 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.09
• LOG S: -2.42
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 5