4-[2-methyl-4-(2-methylphenyl)piperazin-1-yl]-4-oxobutane-1-sulfonamide

• ChemBase编号: 761716
• 分子式: C16H25N3O3S
• 平均质量: 339.453
• 单一同位素质量: 339.16166268
• SMILES: S(=O)(=O)(N)CCCC(=O)N1C(CN(c2c(C)cccc2)CC1)C
• Canonical SMILES: CC1CN(CCN1C(=O)CCCS(=O)(=O)N)c1ccccc1C
• InChI: InChI=1S/C16H25N3O3S/c1-13-6-3-4-7-15(13)18-9-10-19(14(2)12-18)16(20)8-5-11-23(17,21)22/h3-4,6-7,14H,5,8-12H2,1-2H3,(H2,17,21,22)
• InChIKey: ZNGASFXLWSZOTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-methyl-4-(2-methylphenyl)piperazin-1-yl]-4-oxobutane-1-sulfonamide
• IUPAC传统名: 4-[2-methyl-4-(2-methylphenyl)piperazin-1-yl]-4-oxobutane-1-sulfonamide
• 别名: 4-[2-methyl-4-(2-methylphenyl)-1-piperazinyl]-4-oxo-1-butanesulfonamide

理论计算性质

JChem

• Acid pKa: 11.700947
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.92075175
• LogD (pH = 7.4): 0.9291155
• Log P: 0.9292427
• 摩尔折射率: 91.3539 cm^3
• 极化性: 35.621456 Å^3
• 极化表面积: 83.71 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: 1
• Log P: 0.9
• LOG S: -2.44
• 极化表面积: 83.71 Å^2
• 可自由旋转的化学键: 5