N-methyl-4-{[4-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]sulfonyl}thiophene-2-carboxamide

• ChemBase编号: 744783
• 分子式: C15H20N4O3S2
• 平均质量: 368.4743
• 单一同位素质量: 368.09768252
• SMILES: S(=O)(=O)(c1cc(sc1)C(=O)NC)N1CCC(c2n(ccn2)C)CC1
• Canonical SMILES: CNC(=O)c1scc(c1)S(=O)(=O)N1CCC(CC1)c1nccn1C
• InChI: InChI=1S/C15H20N4O3S2/c1-16-15(20)13-9-12(10-23-13)24(21,22)19-6-3-11(4-7-19)14-17-5-8-18(14)2/h5,8-11H,3-4,6-7H2,1-2H3,(H,16,20)
• InChIKey: SJNACUOGNMHALB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-4-{[4-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]sulfonyl}thiophene-2-carboxamide
• IUPAC传统名: N-methyl-4-[4-(1-methylimidazol-2-yl)piperidin-1-ylsulfonyl]thiophene-2-carboxamide
• 别名: N-methyl-4-{[4-(1-methyl-1H-imidazol-2-yl)-1-piperidinyl]sulfonyl}-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 12.719615
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.18407911
• LogD (pH = 7.4): 0.47916573
• Log P: 0.5117994
• 摩尔折射率: 92.9627 cm^3
• 极化性: 35.73469 Å^3
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.54
• LOG S: -2.35
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 3