3-(3,4-difluorophenyl)-N-[2-(pyridin-3-yl)ethyl]propanamide

• ChemBase ID: 494013
• Molecular Formular: C16H16F2N2O
• Molecular Mass: 290.3078464
• Monoisotopic Mass: 290.12306958
• SMILES: c1(c(ccc(c1)CCC(=O)NCCc1cnccc1)F)F
• Canonical SMILES: O=C(CCc1ccc(c(c1)F)F)NCCc1cccnc1
• InChI: InChI=1S/C16H16F2N2O/c17-14-5-3-12(10-15(14)18)4-6-16(21)20-9-7-13-2-1-8-19-11-13/h1-3,5,8,10-11H,4,6-7,9H2,(H,20,21)
• InChIKey: BIIIPBUSZRBUTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,4-difluorophenyl)-N-[2-(pyridin-3-yl)ethyl]propanamide
• IUPAC Traditional name: 3-(3,4-difluorophenyl)-N-[2-(pyridin-3-yl)ethyl]propanamide
• Synonyms: 3-(3,4-difluorophenyl)-N-(2-pyridin-3-ylethyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.05226
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4622705
• LogD (pH = 7.4): 2.5518563
• Log P: 2.553162
• Molar Refractivity: 76.329 cm^3
• Polarizability: 28.788504 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 1.77
• LOG S: -1.53
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 6