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

• ChemBase编号: 744366
• 分子式: C28H33N3O4
• 平均质量: 475.57932
• 单一同位素质量: 475.24710655
• SMILES: c1(c(n(c(cc1=O)C)CCc1c(OC)cccc1)C)C(=O)N1CCN(c2cc(OC)ccc2)CC1
• Canonical SMILES: COc1cccc(c1)N1CCN(CC1)C(=O)c1c(=O)cc(n(c1C)CCc1ccccc1OC)C
• InChI: InChI=1S/C28H33N3O4/c1-20-18-25(32)27(21(2)31(20)13-12-22-8-5-6-11-26(22)35-4)28(33)30-16-14-29(15-17-30)23-9-7-10-24(19-23)34-3/h5-11,18-19H,12-17H2,1-4H3
• InChIKey: IRSUFWTYSAEWHQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.7242947
• LogD (pH = 7.4): 3.7246249
• Log P: 3.7246292
• 摩尔折射率: 141.0818 cm^3
• 极化性: 52.280487 Å^3
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.75
• LOG S: -5.26
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 5