1-[2-(azepan-1-yl)-2-oxoethyl]-6-methyl-4-(trifluoromethyl)-1,2-dihydropyridin-2-one

• ChemBase ID: 855018
• Molecular Formular: C15H19F3N2O2
• Molecular Mass: 316.3187696
• Monoisotopic Mass: 316.13986252
• SMILES: n1(c(=O)cc(C(F)(F)F)cc1C)CC(=O)N1CCCCCC1
• Canonical SMILES: O=C(N1CCCCCC1)Cn1c(C)cc(cc1=O)C(F)(F)F
• InChI: InChI=1S/C15H19F3N2O2/c1-11-8-12(15(16,17)18)9-13(21)20(11)10-14(22)19-6-4-2-3-5-7-19/h8-9H,2-7,10H2,1H3
• InChIKey: LDPJYVRTNSCPSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(azepan-1-yl)-2-oxoethyl]-6-methyl-4-(trifluoromethyl)-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 1-[2-(azepan-1-yl)-2-oxoethyl]-6-methyl-4-(trifluoromethyl)pyridin-2-one
• Synonyms: 1-(2-azepan-1-yl-2-oxoethyl)-6-methyl-4-(trifluoromethyl)pyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.285706
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4637266
• LogD (pH = 7.4): 1.4637266
• Log P: 1.4637266
• Molar Refractivity: 78.4188 cm^3
• Polarizability: 28.190474 Å^3
• Polar Surface Area: 40.62 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: 2.98
• LOG S: -4.05
• Polar Surface Area: 42.31 Å^2
• Rotatable Bonds: 3