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

• ChemBase编号: 863064
• 分子式: C25H26F3N3O2S
• 平均质量: 489.5530496
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: 2-ethyl-6-methyl-1-(thiophen-2-ylmethyl)-3-{4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl}-1,4-dihydropyridin-4-one
• IUPAC传统名: 2-ethyl-6-methyl-1-(thiophen-2-ylmethyl)-3-{4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl}pyridin-4-one
• 别名: 2-ethyl-6-methyl-1-(2-thienylmethyl)-3-({4-[3-(trifluoromethyl)phenyl]-1-piperazinyl}carbonyl)-4(1H)-pyridinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.064073
• LogD (pH = 7.4): 5.0645566
• Log P: 5.064563
• 摩尔折射率: 130.788 cm^3
• 极化性: 47.0251 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.64
• LOG S: -6.61
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 4