N-{[1-(3,5-dimethylfuran-2-carbonyl)piperidin-3-yl]methyl}thiophene-2-sulfonamide

• ChemBase编号: 487925
• 分子式: C17H22N2O4S2
• 平均质量: 382.49758
• 单一同位素质量: 382.10209919
• SMILES: S(=O)(=O)(c1sccc1)NCC1CN(C(=O)c2c(cc(o2)C)C)CCC1
• Canonical SMILES: Cc1cc(c(o1)C(=O)N1CCCC(C1)CNS(=O)(=O)c1cccs1)C
• InChI: InChI=1S/C17H22N2O4S2/c1-12-9-13(2)23-16(12)17(20)19-7-3-5-14(11-19)10-18-25(21,22)15-6-4-8-24-15/h4,6,8-9,14,18H,3,5,7,10-11H2,1-2H3
• InChIKey: OKDOFVRNMXOBEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(3,5-dimethylfuran-2-carbonyl)piperidin-3-yl]methyl}thiophene-2-sulfonamide
• IUPAC传统名: N-{[1-(3,5-dimethylfuran-2-carbonyl)piperidin-3-yl]methyl}thiophene-2-sulfonamide
• 别名: N-{[1-(3,5-dimethyl-2-furoyl)-3-piperidinyl]methyl}-2-thiophenesulfonamide

理论计算性质

JChem

• Acid pKa: 8.798524
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.132459
• LogD (pH = 7.4): 2.1176152
• Log P: 2.1326523
• 摩尔折射率: 97.0721 cm^3
• 极化性: 37.53801 Å^3
• 极化表面积: 79.62 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: 5
• 质子供体: 1
• Log P: 2.1
• LOG S: -4.78
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 4