N-benzyl-2-butyl-N,4-dimethyl-3-oxopiperazine-1-sulfonamide

• ChemBase编号: 675270
• 分子式: C17H27N3O3S
• 平均质量: 353.47958
• 单一同位素质量: 353.17731274
• SMILES: S(=O)(=O)(N1C(C(=O)N(CC1)C)CCCC)N(Cc1ccccc1)C
• Canonical SMILES: CCCCC1C(=O)N(C)CCN1S(=O)(=O)N(Cc1ccccc1)C
• InChI: InChI=1S/C17H27N3O3S/c1-4-5-11-16-17(21)18(2)12-13-20(16)24(22,23)19(3)14-15-9-7-6-8-10-15/h6-10,16H,4-5,11-14H2,1-3H3
• InChIKey: LWYIQTUUAQFLNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-2-butyl-N,4-dimethyl-3-oxopiperazine-1-sulfonamide
• IUPAC传统名: N-benzyl-2-butyl-N,4-dimethyl-3-oxopiperazine-1-sulfonamide
• 别名: N-benzyl-2-butyl-N,4-dimethyl-3-oxo-1-piperazinesulfonamide

理论计算性质

JChem

• Acid pKa: 17.61389
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5551646
• LogD (pH = 7.4): 1.5551653
• Log P: 1.5551653
• 摩尔折射率: 94.9921 cm^3
• 极化性: 37.908623 Å^3
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.36
• LOG S: -2.94
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 5