1-[3-(1-methyl-1H-imidazole-2-carbonyl)piperidin-1-yl]-2-(pyridin-2-ylsulfanyl)ethan-1-one

• ChemBase编号: 568808
• 分子式: C17H20N4O2S
• 平均质量: 344.4313
• 单一同位素质量: 344.1306969
• SMILES: c1(C(=O)C2CN(C(=O)CSc3ncccc3)CCC2)n(ccn1)C
• Canonical SMILES: O=C(N1CCCC(C1)C(=O)c1nccn1C)CSc1ccccn1
• InChI: InChI=1S/C17H20N4O2S/c1-20-10-8-19-17(20)16(23)13-5-4-9-21(11-13)15(22)12-24-14-6-2-3-7-18-14/h2-3,6-8,10,13H,4-5,9,11-12H2,1H3
• InChIKey: NMMNDZVXQIDCOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(1-methyl-1H-imidazole-2-carbonyl)piperidin-1-yl]-2-(pyridin-2-ylsulfanyl)ethan-1-one
• IUPAC传统名: 1-[3-(1-methylimidazole-2-carbonyl)piperidin-1-yl]-2-(pyridin-2-ylsulfanyl)ethanone
• 别名: (1-methyl-1H-imidazol-2-yl){1-[(2-pyridinylthio)acetyl]-3-piperidinyl}methanone

理论计算性质

JChem

• Acid pKa: 15.693519
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2322768
• LogD (pH = 7.4): 1.2510707
• Log P: 1.2513151
• 摩尔折射率: 94.195 cm^3
• 极化性: 35.95393 Å^3
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.9
• LOG S: -2.48
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 5