4-[4-(4-methoxyphenyl)-2-methyl-3-oxopiperazin-1-yl]-4-oxobutane-1-sulfonamide

• ChemBase编号: 558471
• 分子式: C16H23N3O5S
• 平均质量: 369.43592
• 单一同位素质量: 369.13584185
• SMILES: C1(=O)N(CCN(C1C)C(=O)CCCS(=O)(=O)N)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)N1CCN(C(C1=O)C)C(=O)CCCS(=O)(=O)N
• InChI: InChI=1S/C16H23N3O5S/c1-12-16(21)19(13-5-7-14(24-2)8-6-13)10-9-18(12)15(20)4-3-11-25(17,22)23/h5-8,12H,3-4,9-11H2,1-2H3,(H2,17,22,23)
• InChIKey: GPXVRTWEAPFHDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(4-methoxyphenyl)-2-methyl-3-oxopiperazin-1-yl]-4-oxobutane-1-sulfonamide
• IUPAC传统名: 4-[4-(4-methoxyphenyl)-2-methyl-3-oxopiperazin-1-yl]-4-oxobutane-1-sulfonamide
• 别名: 4-[4-(4-methoxyphenyl)-2-methyl-3-oxo-1-piperazinyl]-4-oxo-1-butanesulfonamide

理论计算性质

JChem

• Acid pKa: 11.700935
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.72307456
• LogD (pH = 7.4): -0.72309345
• Log P: -0.7230742
• 摩尔折射率: 91.8112 cm^3
• 极化性: 36.50614 Å^3
• 极化表面积: 110.01 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: 5
• 质子供体: 1
• Log P: -0.22
• LOG S: -3.02
• 极化表面积: 110.01 Å^2
• 可自由旋转的化学键: 6