3-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]-5,6-dimethyl-1,2-dihydropyridin-2-one

• ChemBase编号: 373398
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: c1(c(=O)[nH]c(c(c1)C)C)C(=O)N1CCN(c2c(OCC)cccc2)CC1
• Canonical SMILES: CCOc1ccccc1N1CCN(CC1)C(=O)c1cc(C)c([nH]c1=O)C
• InChI: InChI=1S/C20H25N3O3/c1-4-26-18-8-6-5-7-17(18)22-9-11-23(12-10-22)20(25)16-13-14(2)15(3)21-19(16)24/h5-8,13H,4,9-12H2,1-3H3,(H,21,24)
• InChIKey: IPASOIYGAHKGEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]-5,6-dimethyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]-5,6-dimethyl-1H-pyridin-2-one
• 别名: 3-{[4-(2-ethoxyphenyl)-1-piperazinyl]carbonyl}-5,6-dimethyl-2(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 11.002597
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6271049
• LogD (pH = 7.4): 1.6272261
• Log P: 1.6273249
• 摩尔折射率: 103.5967 cm^3
• 极化性: 38.407776 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.45
• LOG S: -3.03
• 极化表面积: 65.64 Å^2
• 可自由旋转的化学键: 4