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

• ChemBase编号: 333517
• 分子式: C17H27N3O3
• 平均质量: 321.41458
• 单一同位素质量: 321.20524174
• SMILES: c1(c(c(c([nH]c1=O)C)C)C)C(=O)N1CCN(CC1)CCOCC
• Canonical SMILES: CCOCCN1CCN(CC1)C(=O)c1c(=O)[nH]c(c(c1C)C)C
• InChI: InChI=1S/C17H27N3O3/c1-5-23-11-10-19-6-8-20(9-7-19)17(22)15-13(3)12(2)14(4)18-16(15)21/h5-11H2,1-4H3,(H,18,21)
• InChIKey: ULEJYZDDCWDHNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(2-ethoxyethyl)piperazine-1-carbonyl]-4,5,6-trimethyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-[4-(2-ethoxyethyl)piperazine-1-carbonyl]-4,5,6-trimethyl-1H-pyridin-2-one
• 别名: 3-{[4-(2-ethoxyethyl)piperazin-1-yl]carbonyl}-4,5,6-trimethylpyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 11.285109
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3730154
• LogD (pH = 7.4): -0.04215988
• Log P: 0.09026179
• 摩尔折射率: 91.9605 cm^3
• 极化性: 34.74531 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.46
• LOG S: -1.94
• 极化表面积: 65.64 Å^2
• 可自由旋转的化学键: 5