2-(2-{1-[(4-methylthiophen-2-yl)sulfonyl]piperidin-4-yl}-1H-imidazol-1-yl)acetamide

• ChemBase编号: 772762
• 分子式: C15H20N4O3S2
• 平均质量: 368.4743
• 单一同位素质量: 368.09768252
• SMILES: S(=O)(=O)(c1scc(c1)C)N1CCC(c2n(CC(=O)N)ccn2)CC1
• Canonical SMILES: NC(=O)Cn1ccnc1C1CCN(CC1)S(=O)(=O)c1scc(c1)C
• InChI: InChI=1S/C15H20N4O3S2/c1-11-8-14(23-10-11)24(21,22)19-5-2-12(3-6-19)15-17-4-7-18(15)9-13(16)20/h4,7-8,10,12H,2-3,5-6,9H2,1H3,(H2,16,20)
• InChIKey: VCYAJTYXQNDKEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{1-[(4-methylthiophen-2-yl)sulfonyl]piperidin-4-yl}-1H-imidazol-1-yl)acetamide
• IUPAC传统名: 2-{2-[1-(4-methylthiophen-2-ylsulfonyl)piperidin-4-yl]imidazol-1-yl}acetamide
• 别名: 2-(2-{1-[(4-methyl-2-thienyl)sulfonyl]-4-piperidinyl}-1H-imidazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.098371
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.011919652
• LogD (pH = 7.4): 0.62938327
• Log P: 0.65550166
• 摩尔折射率: 91.3114 cm^3
• 极化性: 35.927162 Å^3
• 极化表面积: 98.29 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: 4
• 质子供体: 1
• Log P: 0.4
• LOG S: -2.23
• 极化表面积: 98.29 Å^2
• 可自由旋转的化学键: 4