4-(hydrazinecarbonyl)-N-methyl-N-(1-methylpiperidin-4-yl)benzene-1-sulfonamide

• ChemBase编号: 240499
• 分子式: C14H22N4O3S
• 平均质量: 326.41448
• 单一同位素质量: 326.14126158
• SMILES: S(=O)(=O)(N(C1CCN(CC1)C)C)c1ccc(C(=O)NN)cc1
• Canonical SMILES: NNC(=O)c1ccc(cc1)S(=O)(=O)N(C1CCN(CC1)C)C
• InChI: InChI=1S/C14H22N4O3S/c1-17-9-7-12(8-10-17)18(2)22(20,21)13-5-3-11(4-6-13)14(19)16-15/h3-6,12H,7-10,15H2,1-2H3,(H,16,19)
• InChIKey: HESZYVJOYCNVMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(hydrazinecarbonyl)-N-methyl-N-(1-methylpiperidin-4-yl)benzene-1-sulfonamide
• IUPAC传统名: 4-(hydrazinecarbonyl)-N-methyl-N-(1-methylpiperidin-4-yl)benzenesulfonamide
• 别名: 4-(hydrazinocarbonyl)-N-methyl-N-(1-methylpiperidin-4-yl)benzenesulfonamide

登记号

• MDL号: MFCD06362448
• PubChem SID: 164296409
• PubChem CID: 2546112

理论计算性质

• Acid pKa: 13.420464
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.6128495
• LogD (pH = 7.4): -0.89585054
• Log P: -0.39240056
• 摩尔折射率: 87.0229 cm^3
• 极化性: 33.583397 Å^3
• 极化表面积: 95.74 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): -0.222

产品相关信息

• 纯度: 95%