4-fluoro-3-[2-methyl-4-(2-methylpropyl)-3-oxopiperazine-1-carbonyl]benzene-1-sulfonamide

• ChemBase编号: 401891
• 分子式: C16H22FN3O4S
• 平均质量: 371.4269832
• 单一同位素质量: 371.13150542
• SMILES: N1(C(=O)c2cc(S(=O)(=O)N)ccc2F)C(C(=O)N(CC1)CC(C)C)C
• Canonical SMILES: CC(CN1CCN(C(C1=O)C)C(=O)c1cc(ccc1F)S(=O)(=O)N)C
• InChI: InChI=1S/C16H22FN3O4S/c1-10(2)9-19-6-7-20(11(3)15(19)21)16(22)13-8-12(25(18,23)24)4-5-14(13)17/h4-5,8,10-11H,6-7,9H2,1-3H3,(H2,18,23,24)
• InChIKey: IZNOZRCDMAQLKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-fluoro-3-[2-methyl-4-(2-methylpropyl)-3-oxopiperazine-1-carbonyl]benzene-1-sulfonamide
• IUPAC传统名: 4-fluoro-3-[2-methyl-4-(2-methylpropyl)-3-oxopiperazine-1-carbonyl]benzenesulfonamide
• 别名: 4-fluoro-3-[(4-isobutyl-2-methyl-3-oxo-1-piperazinyl)carbonyl]benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 9.548613
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7798718
• LogD (pH = 7.4): 0.77718437
• Log P: 0.7799063
• 摩尔折射率: 91.2734 cm^3
• 极化性: 35.310295 Å^3
• 极化表面积: 100.78 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: 4
• 质子供体: 1
• Log P: -0.33
• LOG S: -2.94
• 极化表面积: 100.78 Å^2
• 可自由旋转的化学键: 4