4-[3-(3-hydroxy-3-methylbutyl)benzoyl]piperazine-1-sulfonamide

• ChemBase编号: 660991
• 分子式: C16H25N3O4S
• 平均质量: 355.4524
• 单一同位素质量: 355.1565773
• SMILES: S(=O)(=O)(N1CCN(C(=O)c2cc(CCC(O)(C)C)ccc2)CC1)N
• Canonical SMILES: O=C(c1cccc(c1)CCC(O)(C)C)N1CCN(CC1)S(=O)(=O)N
• InChI: InChI=1S/C16H25N3O4S/c1-16(2,21)7-6-13-4-3-5-14(12-13)15(20)18-8-10-19(11-9-18)24(17,22)23/h3-5,12,21H,6-11H2,1-2H3,(H2,17,22,23)
• InChIKey: HPTIVNQWRGNTNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(3-hydroxy-3-methylbutyl)benzoyl]piperazine-1-sulfonamide
• IUPAC传统名: 4-[3-(3-hydroxy-3-methylbutyl)benzoyl]piperazine-1-sulfonamide
• 别名: 4-[3-(3-hydroxy-3-methylbutyl)benzoyl]-1-piperazinesulfonamide

理论计算性质

JChem

• Acid pKa: 11.418091
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.047267776
• LogD (pH = 7.4): 0.047231458
• Log P: 0.047268365
• 摩尔折射率: 92.8557 cm^3
• 极化性: 36.43362 Å^3
• 极化表面积: 103.94 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: 2
• Log P: -1.38
• LOG S: -1.92
• 极化表面积: 103.94 Å^2
• 可自由旋转的化学键: 4