1-(4,4-difluoropiperidin-1-yl)-3-(pyridin-4-yl)propan-1-one

• ChemBase ID: 683814
• Molecular Formular: C13H16F2N2O
• Molecular Mass: 254.2757464
• Monoisotopic Mass: 254.12306958
• SMILES: N1(C(=O)CCc2ccncc2)CCC(CC1)(F)F
• Canonical SMILES: O=C(N1CCC(CC1)(F)F)CCc1ccncc1
• InChI: InChI=1S/C13H16F2N2O/c14-13(15)5-9-17(10-6-13)12(18)2-1-11-3-7-16-8-4-11/h3-4,7-8H,1-2,5-6,9-10H2
• InChIKey: LJEWRAKOTUEZJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4,4-difluoropiperidin-1-yl)-3-(pyridin-4-yl)propan-1-one
• IUPAC Traditional name: 1-(4,4-difluoropiperidin-1-yl)-3-(pyridin-4-yl)propan-1-one
• Synonyms: 4-[3-(4,4-difluoropiperidin-1-yl)-3-oxopropyl]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4314581
• LogD (pH = 7.4): 1.5462829
• Log P: 1.5480238
• Molar Refractivity: 63.0279 cm^3
• Polarizability: 24.125011 Å^3
• Polar Surface Area: 33.2 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: 0.9
• LOG S: -0.52
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 3