2-(3-cyano-3-methylpiperidine-1-carbonyl)thiophene-3-sulfonamide

• ChemBase编号: 589347
• 分子式: C12H15N3O3S2
• 平均质量: 313.3958
• 单一同位素质量: 313.05548336
• SMILES: c1(c(S(=O)(=O)N)ccs1)C(=O)N1CC(C#N)(CCC1)C
• Canonical SMILES: N#CC1(C)CCCN(C1)C(=O)c1sccc1S(=O)(=O)N
• InChI: InChI=1S/C12H15N3O3S2/c1-12(7-13)4-2-5-15(8-12)11(16)10-9(3-6-19-10)20(14,17)18/h3,6H,2,4-5,8H2,1H3,(H2,14,17,18)
• InChIKey: PNQBRFONIJYTRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-cyano-3-methylpiperidine-1-carbonyl)thiophene-3-sulfonamide
• IUPAC传统名: 2-(3-cyano-3-methylpiperidine-1-carbonyl)thiophene-3-sulfonamide
• 别名: 2-[(3-cyano-3-methylpiperidin-1-yl)carbonyl]thiophene-3-sulfonamide

理论计算性质

JChem

• 质子供体: 1
• LogD (pH = 5.5): 0.63300735
• LogD (pH = 7.4): 0.6233964
• Log P: 0.6331317
• 摩尔折射率: 75.6858 cm^3
• 极化性: 29.292269 Å^3
• 极化表面积: 104.26 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 8.9907055
• 质子受体: 4

Provided by Chembridge

• 质子供体: 1
• Log P: -0.72
• LOG S: -2.45
• 极化表面积: 104.26 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 4