3-{3-[2-(3,4-difluorophenyl)ethyl]piperidine-1-carbonyl}-1,5,6-trimethyl-1,2-dihydropyridin-2-one

• ChemBase ID: 764097
• Molecular Formular: C22H26F2N2O2
• Molecular Mass: 388.4508464
• Monoisotopic Mass: 388.19623452
• SMILES: c1(c(=O)n(c(c(c1)C)C)C)C(=O)N1CC(CCc2cc(c(cc2)F)F)CCC1
• Canonical SMILES: Fc1cc(CCC2CCCN(C2)C(=O)c2cc(C)c(n(c2=O)C)C)ccc1F
• InChI: InChI=1S/C22H26F2N2O2/c1-14-11-18(21(27)25(3)15(14)2)22(28)26-10-4-5-17(13-26)7-6-16-8-9-19(23)20(24)12-16/h8-9,11-12,17H,4-7,10,13H2,1-3H3
• InChIKey: CTFHGPPJGVIYHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{3-[2-(3,4-difluorophenyl)ethyl]piperidine-1-carbonyl}-1,5,6-trimethyl-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 3-{3-[2-(3,4-difluorophenyl)ethyl]piperidine-1-carbonyl}-1,5,6-trimethylpyridin-2-one
• Synonyms: 3-({3-[2-(3,4-difluorophenyl)ethyl]-1-piperidinyl}carbonyl)-1,5,6-trimethyl-2(1H)-pyridinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.4373074
• LogD (pH = 7.4): 3.4373088
• Log P: 3.4373088
• Molar Refractivity: 107.0764 cm^3
• Polarizability: 39.544365 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.54
• LOG S: -5.05
• Polar Surface Area: 42.31 Å^2
• Rotatable Bonds: 4