N-(1-methanesulfonylpiperidin-4-yl)-5-propylthiophene-3-carboxamide

• ChemBase编号: 410957
• 分子式: C14H22N2O3S2
• 平均质量: 330.46608
• 单一同位素质量: 330.10718457
• SMILES: S(=O)(=O)(N1CCC(NC(=O)c2cc(sc2)CCC)CC1)C
• Canonical SMILES: CCCc1scc(c1)C(=O)NC1CCN(CC1)S(=O)(=O)C
• InChI: InChI=1S/C14H22N2O3S2/c1-3-4-13-9-11(10-20-13)14(17)15-12-5-7-16(8-6-12)21(2,18)19/h9-10,12H,3-8H2,1-2H3,(H,15,17)
• InChIKey: VZGMBXIVIWQGON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-methanesulfonylpiperidin-4-yl)-5-propylthiophene-3-carboxamide
• IUPAC传统名: N-(1-methanesulfonylpiperidin-4-yl)-5-propylthiophene-3-carboxamide
• 别名: N-[1-(methylsulfonyl)piperidin-4-yl]-5-propylthiophene-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.218885
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1117414
• LogD (pH = 7.4): 1.1117415
• Log P: 1.1117415
• 摩尔折射率: 84.6435 cm^3
• 极化性: 32.976852 Å^3
• 极化表面积: 66.48 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: 3
• 质子供体: 1
• Log P: 2.25
• LOG S: -3.53
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 4