1-[2-(4-aminoazepan-1-yl)-2-oxoethyl]-5-(trifluoromethyl)-1,2-dihydropyridin-2-one

• ChemBase ID: 532293
• Molecular Formular: C14H18F3N3O2
• Molecular Mass: 317.3068296
• Monoisotopic Mass: 317.13511149
• SMILES: c1(C(F)(F)F)cn(c(=O)cc1)CC(=O)N1CCC(N)CCC1
• Canonical SMILES: NC1CCCN(CC1)C(=O)Cn1cc(ccc1=O)C(F)(F)F
• InChI: InChI=1S/C14H18F3N3O2/c15-14(16,17)10-3-4-12(21)20(8-10)9-13(22)19-6-1-2-11(18)5-7-19/h3-4,8,11H,1-2,5-7,9,18H2
• InChIKey: XGFHWCWPMCFRSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(4-aminoazepan-1-yl)-2-oxoethyl]-5-(trifluoromethyl)-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 1-[2-(4-aminoazepan-1-yl)-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one
• Synonyms: 1-[2-(4-amino-1-azepanyl)-2-oxoethyl]-5-(trifluoromethyl)-2(1H)-pyridinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.294144
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.3237894
• LogD (pH = 7.4): -2.7804728
• Log P: -0.30474037
• Molar Refractivity: 75.8831 cm^3
• Polarizability: 27.906034 Å^3
• Polar Surface Area: 66.64 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.9
• LOG S: -2.28
• Polar Surface Area: 68.33 Å^2
• Rotatable Bonds: 3