5-methoxy-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazine-1-carbonyl]-4H-pyran-4-one

• ChemBase编号: 791303
• 分子式: C20H24N2O5
• 平均质量: 372.41496
• 单一同位素质量: 372.16852188
• SMILES: c1(C(=O)N2CC(N(CC2)c2ccc(cc2)OC)(C)C)cc(=O)c(co1)OC
• Canonical SMILES: COc1ccc(cc1)N1CCN(CC1(C)C)C(=O)c1occ(c(=O)c1)OC
• InChI: InChI=1S/C20H24N2O5/c1-20(2)13-21(19(24)17-11-16(23)18(26-4)12-27-17)9-10-22(20)14-5-7-15(25-3)8-6-14/h5-8,11-12H,9-10,13H2,1-4H3
• InChIKey: UDSPZQVPRUNJOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazine-1-carbonyl]-4H-pyran-4-one
• IUPAC传统名: 5-methoxy-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazine-1-carbonyl]pyran-4-one
• 别名: 5-methoxy-2-{[4-(4-methoxyphenyl)-3,3-dimethyl-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): 1.9891913
• LogD (pH = 7.4): 2.002763
• Log P: 2.0029387
• 摩尔折射率: 103.6438 cm^3
• 极化性: 38.680977 Å^3
• 极化表面积: 68.31 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: 5
• 质子供体: 0
• Log P: 0.82
• LOG S: -2.62
• 极化表面积: 72.22 Å^2
• 可自由旋转的化学键: 4