N-{[1-(2,2-dimethyl-4-oxo-3,4-dihydro-2H-pyran-6-carbonyl)piperidin-3-yl]methyl}thiophene-2-sulfonamide

• ChemBase编号: 462772
• 分子式: C18H24N2O5S2
• 平均质量: 412.52356
• 单一同位素质量: 412.11266388
• SMILES: S(=O)(=O)(c1sccc1)NCC1CN(C(=O)C2=CC(=O)CC(O2)(C)C)CCC1
• Canonical SMILES: O=C1C=C(OC(C1)(C)C)C(=O)N1CCCC(C1)CNS(=O)(=O)c1cccs1
• InChI: InChI=1S/C18H24N2O5S2/c1-18(2)10-14(21)9-15(25-18)17(22)20-7-3-5-13(12-20)11-19-27(23,24)16-6-4-8-26-16/h4,6,8-9,13,19H,3,5,7,10-12H2,1-2H3
• InChIKey: ZMGKPQKEGIKABW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(2,2-dimethyl-4-oxo-3,4-dihydro-2H-pyran-6-carbonyl)piperidin-3-yl]methyl}thiophene-2-sulfonamide
• IUPAC传统名: N-{[1-(6,6-dimethyl-4-oxo-5H-pyran-2-carbonyl)piperidin-3-yl]methyl}thiophene-2-sulfonamide
• 别名: N-({1-[(2,2-dimethyl-4-oxo-3,4-dihydro-2H-pyran-6-yl)carbonyl]-3-piperidinyl}methyl)-2-thiophenesulfonamide

理论计算性质

JChem

• Acid pKa: 8.798524
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2467738
• LogD (pH = 7.4): 1.2319316
• Log P: 1.2469686
• 摩尔折射率: 103.2501 cm^3
• 极化性: 40.45918 Å^3
• 极化表面积: 92.78 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.04
• LOG S: -3.83
• 极化表面积: 92.78 Å^2
• 可自由旋转的化学键: 4