2-ethyl-6-methyl-1-(thiophen-2-ylmethyl)-3-{4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl}-1,4-dihydropyridin-4-one

• ChemBase ID: 863064
• Molecular Formular: C25H26F3N3O2S
• Molecular Mass: 489.5530496
• Monoisotopic Mass: 489.16978275
• SMILES: c1(c(n(c(cc1=O)C)Cc1sccc1)CC)C(=O)N1CCN(c2cc(C(F)(F)F)ccc2)CC1
• Canonical SMILES: CCc1c(c(=O)cc(n1Cc1cccs1)C)C(=O)N1CCN(CC1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C25H26F3N3O2S/c1-3-21-23(22(32)14-17(2)31(21)16-20-8-5-13-34-20)24(33)30-11-9-29(10-12-30)19-7-4-6-18(15-19)25(26,27)28/h4-8,13-15H,3,9-12,16H2,1-2H3
• InChIKey: BERVJEZNXORXHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyl-6-methyl-1-(thiophen-2-ylmethyl)-3-{4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl}-1,4-dihydropyridin-4-one
• IUPAC Traditional name: 2-ethyl-6-methyl-1-(thiophen-2-ylmethyl)-3-{4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl}pyridin-4-one
• Synonyms: 2-ethyl-6-methyl-1-(2-thienylmethyl)-3-({4-[3-(trifluoromethyl)phenyl]-1-piperazinyl}carbonyl)-4(1H)-pyridinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.064073
• LogD (pH = 7.4): 5.0645566
• Log P: 5.064563
• Molar Refractivity: 130.788 cm^3
• Polarizability: 47.0251 Å^3
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.64
• LOG S: -6.61
• Polar Surface Area: 45.55 Å^2
• Rotatable Bonds: 4