1-[2-(2-methoxyphenyl)ethyl]-2,6-dimethyl-3-[4-(4-methylphenyl)piperazine-1-carbonyl]-1,4-dihydropyridin-4-one

• ChemBase编号: 413637
• 分子式: C28H33N3O3
• 平均质量: 459.57992
• 单一同位素质量: 459.25219193
• SMILES: c1(c(n(c(cc1=O)C)CCc1c(OC)cccc1)C)C(=O)N1CCN(c2ccc(cc2)C)CC1
• Canonical SMILES: COc1ccccc1CCn1c(C)cc(=O)c(c1C)C(=O)N1CCN(CC1)c1ccc(cc1)C
• InChI: InChI=1S/C28H33N3O3/c1-20-9-11-24(12-10-20)29-15-17-30(18-16-29)28(33)27-22(3)31(21(2)19-25(27)32)14-13-23-7-5-6-8-26(23)34-4/h5-12,19H,13-18H2,1-4H3
• InChIKey: VIYRHGJDPKPPQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(2-methoxyphenyl)ethyl]-2,6-dimethyl-3-[4-(4-methylphenyl)piperazine-1-carbonyl]-1,4-dihydropyridin-4-one
• IUPAC传统名: 1-[2-(2-methoxyphenyl)ethyl]-2,6-dimethyl-3-[4-(4-methylphenyl)piperazine-1-carbonyl]pyridin-4-one
• 别名: 1-[2-(2-methoxyphenyl)ethyl]-2,6-dimethyl-3-{[4-(4-methylphenyl)-1-piperazinyl]carbonyl}-4(1H)-pyridinone

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.386093
• LogD (pH = 7.4): 4.3955994
• Log P: 4.395722
• 摩尔折射率: 139.6598 cm^3
• 极化性: 51.52867 Å^3
• 极化表面积: 53.09 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: 2.23
• LOG S: -6.06
• 极化表面积: 54.78 Å^2
• 可自由旋转的化学键: 5