2-ethyl-6-methyl-1-[(5-methylfuran-2-yl)methyl]-3-{4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl}-1,4-dihydropyridin-4-one

• ChemBase编号: 567162
• 分子式: C26H28F3N3O3
• 平均质量: 487.5140296
• 单一同位素质量: 487.20827643
• SMILES: c1(c(n(c(cc1=O)C)Cc1oc(cc1)C)CC)C(=O)N1CCN(c2cc(C(F)(F)F)ccc2)CC1
• Canonical SMILES: CCc1c(c(=O)cc(n1Cc1ccc(o1)C)C)C(=O)N1CCN(CC1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C26H28F3N3O3/c1-4-22-24(23(33)14-17(2)32(22)16-21-9-8-18(3)35-21)25(34)31-12-10-30(11-13-31)20-7-5-6-19(15-20)26(27,28)29/h5-9,14-15H,4,10-13,16H2,1-3H3
• InChIKey: BOYAQLWCTFVWFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-6-methyl-1-[(5-methylfuran-2-yl)methyl]-3-{4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl}-1,4-dihydropyridin-4-one
• IUPAC传统名: 2-ethyl-6-methyl-1-[(5-methylfuran-2-yl)methyl]-3-{4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl}pyridin-4-one
• 别名: 2-ethyl-6-methyl-1-[(5-methyl-2-furyl)methyl]-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): 4.411
• LogD (pH = 7.4): 4.4114833
• Log P: 4.4114895
• 摩尔折射率: 131.4387 cm^3
• 极化性: 47.00438 Å^3
• 极化表面积: 57.0 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.67
• LOG S: -6.7
• 极化表面积: 58.69 Å^2
• 可自由旋转的化学键: 4