4-[4-(2-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-4-oxobutane-1-sulfonamide

• ChemBase编号: 443580
• 分子式: C17H27N3O4S
• 平均质量: 369.47898
• 单一同位素质量: 369.17222736
• SMILES: N1(C(CN(C(=O)CCCS(=O)(=O)N)CC1)(C)C)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1N1CCN(CC1(C)C)C(=O)CCCS(=O)(=O)N
• InChI: InChI=1S/C17H27N3O4S/c1-17(2)13-19(16(21)9-6-12-25(18,22)23)10-11-20(17)14-7-4-5-8-15(14)24-3/h4-5,7-8H,6,9-13H2,1-3H3,(H2,18,22,23)
• InChIKey: YBLHLOXMRRQCDT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.700947
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5384877
• LogD (pH = 7.4): 0.53870445
• Log P: 0.5387267
• 摩尔折射率: 97.4141 cm^3
• 极化性: 38.235302 Å^3
• 极化表面积: 92.94 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: 4
• 质子供体: 1
• Log P: 1.0
• LOG S: -2.75
• 极化表面积: 92.94 Å^2
• 可自由旋转的化学键: 6