2-[4-(3-methylpyridin-2-yl)piperazine-1-carbonyl]thiophene-3-sulfonamide

• ChemBase编号: 509502
• 分子式: C15H18N4O3S2
• 平均质量: 366.45842
• 单一同位素质量: 366.08203246
• SMILES: c1(c(S(=O)(=O)N)ccs1)C(=O)N1CCN(c2ncccc2C)CC1
• Canonical SMILES: Cc1cccnc1N1CCN(CC1)C(=O)c1sccc1S(=O)(=O)N
• InChI: InChI=1S/C15H18N4O3S2/c1-11-3-2-5-17-14(11)18-6-8-19(9-7-18)15(20)13-12(4-10-23-13)24(16,21)22/h2-5,10H,6-9H2,1H3,(H2,16,21,22)
• InChIKey: VNNLLSFUQWKCMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(3-methylpyridin-2-yl)piperazine-1-carbonyl]thiophene-3-sulfonamide
• IUPAC传统名: 2-[4-(3-methylpyridin-2-yl)piperazine-1-carbonyl]thiophene-3-sulfonamide
• 别名: 2-{[4-(3-methyl-2-pyridinyl)-1-piperazinyl]carbonyl}-3-thiophenesulfonamide

理论计算性质

JChem

• Acid pKa: 8.99392
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.2593236
• LogD (pH = 7.4): 1.2937877
• Log P: 1.4185966
• 摩尔折射率: 93.724 cm^3
• 极化性: 35.47639 Å^3
• 极化表面积: 96.6 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: 1
• Log P: -0.4
• LOG S: -2.84
• 极化表面积: 96.6 Å^2
• 可自由旋转的化学键: 3