N-{[1-(2,3-dihydro-1,4-benzodioxine-6-sulfonyl)piperidin-3-yl]methyl}thiophene-2-carboxamide

• ChemBase编号: 494866
• 分子式: C19H22N2O5S2
• 平均质量: 422.51838
• 单一同位素质量: 422.09701381
• SMILES: S(=O)(=O)(N1CC(CNC(=O)c2sccc2)CCC1)c1cc2c(OCCO2)cc1
• Canonical SMILES: O=C(c1cccs1)NCC1CCCN(C1)S(=O)(=O)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C19H22N2O5S2/c22-19(18-4-2-10-27-18)20-12-14-3-1-7-21(13-14)28(23,24)15-5-6-16-17(11-15)26-9-8-25-16/h2,4-6,10-11,14H,1,3,7-9,12-13H2,(H,20,22)
• InChIKey: QKQVQOKTTPXWDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(2,3-dihydro-1,4-benzodioxine-6-sulfonyl)piperidin-3-yl]methyl}thiophene-2-carboxamide
• IUPAC传统名: N-{[1-(2,3-dihydro-1,4-benzodioxine-6-sulfonyl)piperidin-3-yl]methyl}thiophene-2-carboxamide
• 别名: N-{[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-piperidinyl]methyl}-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 14.156052
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8389989
• LogD (pH = 7.4): 1.8389989
• Log P: 1.8389989
• 摩尔折射率: 106.0719 cm^3
• 极化性: 41.432487 Å^3
• 极化表面积: 84.94 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: 2.66
• LOG S: -4.49
• 极化表面积: 84.94 Å^2
• 可自由旋转的化学键: 4