5-methoxy-2-[4-(3-methylpyridin-2-yl)piperazine-1-carbonyl]-4H-pyran-4-one

• ChemBase编号: 738483
• 分子式: C17H19N3O4
• 平均质量: 329.35046
• 单一同位素质量: 329.1375561
• SMILES: c1(cc(=O)c(co1)OC)C(=O)N1CCN(c2ncccc2C)CC1
• Canonical SMILES: COc1coc(cc1=O)C(=O)N1CCN(CC1)c1ncccc1C
• InChI: InChI=1S/C17H19N3O4/c1-12-4-3-5-18-16(12)19-6-8-20(9-7-19)17(22)14-10-13(21)15(23-2)11-24-14/h3-5,10-11H,6-9H2,1-2H3
• InChIKey: NMPFIADJAMFKGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-2-[4-(3-methylpyridin-2-yl)piperazine-1-carbonyl]-4H-pyran-4-one
• IUPAC传统名: 5-methoxy-2-[4-(3-methylpyridin-2-yl)piperazine-1-carbonyl]pyran-4-one
• 别名: 5-methoxy-2-{[4-(3-methyl-2-pyridinyl)-1-piperazinyl]carbonyl}-4H-pyran-4-one

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.19451612
• LogD (pH = 7.4): 1.2385979
• Log P: 1.3536649
• 摩尔折射率: 91.3214 cm^3
• 极化性: 33.364395 Å^3
• 极化表面积: 71.97 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.48
• LOG S: -2.5
• 极化表面积: 75.88 Å^2
• 可自由旋转的化学键: 3