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

• ChemBase编号: 699706
• 分子式: C18H21N3O4
• 平均质量: 343.37704
• 单一同位素质量: 343.15320617
• SMILES: c1(cc(=O)c(co1)OC)C(=O)N1CCN(Cc2ncccc2C)CC1
• Canonical SMILES: COc1coc(cc1=O)C(=O)N1CCN(CC1)Cc1ncccc1C
• InChI: InChI=1S/C18H21N3O4/c1-13-4-3-5-19-14(13)11-20-6-8-21(9-7-20)18(23)16-10-15(22)17(24-2)12-25-16/h3-5,10,12H,6-9,11H2,1-2H3
• InChIKey: PTKGYUOPRRWORH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-2-{4-[(3-methylpyridin-2-yl)methyl]piperazine-1-carbonyl}-4H-pyran-4-one
• IUPAC传统名: 5-methoxy-2-{4-[(3-methylpyridin-2-yl)methyl]piperazine-1-carbonyl}pyran-4-one
• 别名: 5-methoxy-2-({4-[(3-methyl-2-pyridinyl)methyl]-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): 0.49020925
• LogD (pH = 7.4): 0.67114717
• Log P: 0.67403215
• 摩尔折射率: 94.5998 cm^3
• 极化性: 35.570396 Å^3
• 极化表面积: 71.97 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: 6
• 质子供体: 0
• Log P: -0.83
• LOG S: -1.0
• 极化表面积: 75.88 Å^2
• 可自由旋转的化学键: 4