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

• ChemBase编号: 356893
• 分子式: C17H19N3O4
• 平均质量: 329.35046
• 单一同位素质量: 329.1375561
• SMILES: c1(c(=O)[nH]c(c(c1)C)C)C(=O)N1CCN(C(=O)c2occc2)CC1
• Canonical SMILES: O=C(c1cc(C)c([nH]c1=O)C)N1CCN(CC1)C(=O)c1ccco1
• InChI: InChI=1S/C17H19N3O4/c1-11-10-13(15(21)18-12(11)2)16(22)19-5-7-20(8-6-19)17(23)14-4-3-9-24-14/h3-4,9-10H,5-8H2,1-2H3,(H,18,21)
• InChIKey: CCTORADJVJPAAV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 摩尔折射率: 89.219 cm^3
• 极化性: 32.684334 Å^3
• 极化表面积: 82.86 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 11.002597
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.32161805
• LogD (pH = 7.4): -0.32171258
• Log P: -0.3216165

Provided by Chembridge

• 极化表面积: 86.62 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 4
• 质子供体: 1
• Log P: -0.32
• LOG S: -2.64