N-{[1-(4-methylpiperazine-1-carbonyl)piperidin-3-yl]methyl}thiophene-2-sulfonamide

• ChemBase编号: 522721
• 分子式: C16H26N4O3S2
• 平均质量: 386.53264
• 单一同位素质量: 386.14463271
• SMILES: S(=O)(=O)(c1sccc1)NCC1CN(C(=O)N2CCN(CC2)C)CCC1
• Canonical SMILES: CN1CCN(CC1)C(=O)N1CCCC(C1)CNS(=O)(=O)c1cccs1
• InChI: InChI=1S/C16H26N4O3S2/c1-18-7-9-19(10-8-18)16(21)20-6-2-4-14(13-20)12-17-25(22,23)15-5-3-11-24-15/h3,5,11,14,17H,2,4,6-10,12-13H2,1H3
• InChIKey: UYPZGZLDEINNBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(4-methylpiperazine-1-carbonyl)piperidin-3-yl]methyl}thiophene-2-sulfonamide
• IUPAC传统名: N-{[1-(4-methylpiperazine-1-carbonyl)piperidin-3-yl]methyl}thiophene-2-sulfonamide
• 别名: N-({1-[(4-methylpiperazin-1-yl)carbonyl]piperidin-3-yl}methyl)thiophene-2-sulfonamide

理论计算性质

JChem

• Acid pKa: 8.803949
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.94528043
• LogD (pH = 7.4): 0.33260396
• Log P: 0.37709936
• 摩尔折射率: 98.34 cm^3
• 极化性: 38.875492 Å^3
• 极化表面积: 72.96 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: 1.16
• LOG S: -3.01
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 3