2-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidine-1-carbonyl]thiophene-3-sulfonamide

• ChemBase编号: 602636
• 分子式: C16H19N3O4S2
• 平均质量: 381.46976
• 单一同位素质量: 381.0816981
• SMILES: c1(c(S(=O)(=O)N)ccs1)C(=O)N1CCC(c2ncc(cc2)C)(CC1)O
• Canonical SMILES: Cc1ccc(nc1)C1(O)CCN(CC1)C(=O)c1sccc1S(=O)(=O)N
• InChI: InChI=1S/C16H19N3O4S2/c1-11-2-3-13(18-10-11)16(21)5-7-19(8-6-16)15(20)14-12(4-9-24-14)25(17,22)23/h2-4,9-10,21H,5-8H2,1H3,(H2,17,22,23)
• InChIKey: DTGDOPXBXAHBDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidine-1-carbonyl]thiophene-3-sulfonamide
• IUPAC传统名: 2-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidine-1-carbonyl]thiophene-3-sulfonamide
• 别名: 2-{[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]carbonyl}thiophene-3-sulfonamide

理论计算性质

JChem

• Acid pKa: 8.991136
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.31933698
• LogD (pH = 7.4): 0.42659128
• Log P: 0.4380511
• 摩尔折射率: 94.7164 cm^3
• 极化性: 36.806347 Å^3
• 极化表面积: 113.59 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: 5
• 质子供体: 2
• Log P: -0.83
• LOG S: -2.58
• 极化表面积: 113.59 Å^2
• 可自由旋转的化学键: 3