4-[2-(dimethylamino)-2-(2-methylphenyl)acetyl]-N,N-dimethylpiperazine-1-sulfonamide

• ChemBase编号: 622352
• 分子式: C17H28N4O3S
• 平均质量: 368.49422
• 单一同位素质量: 368.18821178
• SMILES: S(=O)(=O)(N1CCN(C(=O)C(c2c(C)cccc2)N(C)C)CC1)N(C)C
• Canonical SMILES: CN(C(c1ccccc1C)C(=O)N1CCN(CC1)S(=O)(=O)N(C)C)C
• InChI: InChI=1S/C17H28N4O3S/c1-14-8-6-7-9-15(14)16(18(2)3)17(22)20-10-12-21(13-11-20)25(23,24)19(4)5/h6-9,16H,10-13H2,1-5H3
• InChIKey: WLEQLXDWYKULMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(dimethylamino)-2-(2-methylphenyl)acetyl]-N,N-dimethylpiperazine-1-sulfonamide
• IUPAC传统名: 4-[2-(dimethylamino)-2-(2-methylphenyl)acetyl]-N,N-dimethylpiperazine-1-sulfonamide
• 别名: 4-[(dimethylamino)(2-methylphenyl)acetyl]-N,N-dimethyl-1-piperazinesulfonamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.6246057
• LogD (pH = 7.4): -0.008136994
• Log P: 0.31876355
• 摩尔折射率: 99.5778 cm^3
• 极化性: 39.360268 Å^3
• 极化表面积: 64.17 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.36
• LOG S: -2.19
• 极化表面积: 64.17 Å^2
• 可自由旋转的化学键: 3