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

• ChemBase编号: 723843
• 分子式: C29H35N3O3
• 平均质量: 473.6065
• 单一同位素质量: 473.267842
• SMILES: c1(c(n(c(cc1=O)C)CCc1c(OC)cccc1)C)C(=O)N1CCN(c2c(cc(cc2)C)C)CC1
• Canonical SMILES: COc1ccccc1CCn1c(C)cc(=O)c(c1C)C(=O)N1CCN(CC1)c1ccc(cc1C)C
• InChI: InChI=1S/C29H35N3O3/c1-20-10-11-25(21(2)18-20)30-14-16-31(17-15-30)29(34)28-23(4)32(22(3)19-26(28)33)13-12-24-8-6-7-9-27(24)35-5/h6-11,18-19H,12-17H2,1-5H3
• InChIKey: DEXZHBWHWNNCNC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.8941145
• LogD (pH = 7.4): 4.908951
• Log P: 4.9091434
• 摩尔折射率: 144.701 cm^3
• 极化性: 53.293785 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: 2.73
• LOG S: -6.73
• 极化表面积: 54.78 Å^2
• 可自由旋转的化学键: 5