2-[4-(3-methylpyridin-2-yl)piperazin-1-yl]-2-oxo-S-(thiophen-2-yl)ethane-1-sulfonamido

• ChemBase编号: 400771
• 分子式: C16H20N4O3S2
• 平均质量: 380.485
• 单一同位素质量: 380.09768252
• SMILES: S(=O)(=O)(c1sccc1)NCC(=O)N1CCN(c2ncccc2C)CC1
• Canonical SMILES: O=C(N1CCN(CC1)c1ncccc1C)CNS(=O)(=O)c1cccs1
• InChI: InChI=1S/C16H20N4O3S2/c1-13-4-2-6-17-16(13)20-9-7-19(8-10-20)14(21)12-18-25(22,23)15-5-3-11-24-15/h2-6,11,18H,7-10,12H2,1H3
• InChIKey: IYINBPDUDWMHQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(3-methylpyridin-2-yl)piperazin-1-yl]-2-oxo-S-(thiophen-2-yl)ethane-1-sulfonamido
• IUPAC传统名: 2-[4-(3-methylpyridin-2-yl)piperazin-1-yl]-2-oxo-S-(thiophen-2-yl)ethanesulfonamido
• 别名: N-{2-[4-(3-methyl-2-pyridinyl)-1-piperazinyl]-2-oxoethyl}-2-thiophenesulfonamide (non-preferred name)

理论计算性质

JChem

• LogD (pH = 5.5): 0.33687305
• LogD (pH = 7.4): 1.3651694
• Log P: 1.4044566
• 摩尔折射率: 96.8249 cm^3
• 极化性: 37.501778 Å^3
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 8.776975
• 质子受体: 5
• 质子供体: 1

Provided by Chembridge

• Log P: 0.96
• LOG S: -2.79
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1