5-methoxy-2-[4-(2-phenoxyethyl)piperazine-1-carbonyl]-4H-pyran-4-one

• ChemBase编号: 676770
• 分子式: C19H22N2O5
• 平均质量: 358.38838
• 单一同位素质量: 358.15287181
• SMILES: c1(cc(=O)c(co1)OC)C(=O)N1CCN(CC1)CCOc1ccccc1
• Canonical SMILES: COc1coc(cc1=O)C(=O)N1CCN(CC1)CCOc1ccccc1
• InChI: InChI=1S/C19H22N2O5/c1-24-18-14-26-17(13-16(18)22)19(23)21-9-7-20(8-10-21)11-12-25-15-5-3-2-4-6-15/h2-6,13-14H,7-12H2,1H3
• InChIKey: GEBKTJCRKUBZNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-2-[4-(2-phenoxyethyl)piperazine-1-carbonyl]-4H-pyran-4-one
• IUPAC传统名: 5-methoxy-2-[4-(2-phenoxyethyl)piperazine-1-carbonyl]pyran-4-one
• 别名: 5-methoxy-2-{[4-(2-phenoxyethyl)-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): 0.654784
• LogD (pH = 7.4): 1.2021546
• Log P: 1.2163877
• 摩尔折射率: 98.1773 cm^3
• 极化性: 37.224434 Å^3
• 极化表面积: 68.31 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.48
• LOG S: -2.22
• 极化表面积: 72.22 Å^2
• 可自由旋转的化学键: 6