3-(4-cyclopropanecarbonyl-3-fluorophenyl)-5-methylpyridine

• ChemBase ID: 837161
• Molecular Formular: C16H14FNO
• Molecular Mass: 255.2868632
• Monoisotopic Mass: 255.10594229
• SMILES: c1(C(=O)C2CC2)c(cc(c2cc(cnc2)C)cc1)F
• Canonical SMILES: Cc1cncc(c1)c1ccc(c(c1)F)C(=O)C1CC1
• InChI: InChI=1S/C16H14FNO/c1-10-6-13(9-18-8-10)12-4-5-14(15(17)7-12)16(19)11-2-3-11/h4-9,11H,2-3H2,1H3
• InChIKey: ZGMQLGHXSMBCKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-cyclopropanecarbonyl-3-fluorophenyl)-5-methylpyridine
• IUPAC Traditional name: 3-(4-cyclopropanecarbonyl-3-fluorophenyl)-5-methylpyridine
• Synonyms: cyclopropyl[2-fluoro-4-(5-methylpyridin-3-yl)phenyl]methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.009462
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.2442756
• LogD (pH = 7.4): 3.3939648
• Log P: 3.396366
• Molar Refractivity: 72.0969 cm^3
• Polarizability: 28.484737 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.65
• LOG S: -3.33
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 3