2-[(1-methyl-1H-indol-3-yl)sulfanyl]-N-[2-oxo-2-(piperazin-1-yl)ethyl]acetamide

• ChemBase编号: 726331
• 分子式: C17H22N4O2S
• 平均质量: 346.44718
• 单一同位素质量: 346.14634696
• SMILES: n1(cc(c2c1cccc2)SCC(=O)NCC(=O)N1CCNCC1)C
• Canonical SMILES: O=C(CSc1cn(c2c1cccc2)C)NCC(=O)N1CCNCC1
• InChI: InChI=1S/C17H22N4O2S/c1-20-11-15(13-4-2-3-5-14(13)20)24-12-16(22)19-10-17(23)21-8-6-18-7-9-21/h2-5,11,18H,6-10,12H2,1H3,(H,19,22)
• InChIKey: MWVSVXQRWYQXKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1-methyl-1H-indol-3-yl)sulfanyl]-N-[2-oxo-2-(piperazin-1-yl)ethyl]acetamide
• IUPAC传统名: 2-[(1-methylindol-3-yl)sulfanyl]-N-[2-oxo-2-(piperazin-1-yl)ethyl]acetamide
• 别名: 2-[(1-methyl-1H-indol-3-yl)thio]-N-(2-oxo-2-piperazin-1-ylethyl)acetamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 12.984405
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.1850853
• LogD (pH = 7.4): -0.47104457
• Log P: 0.089748345
• 摩尔折射率: 96.2068 cm^3
• 极化性: 38.288013 Å^3
• 极化表面积: 66.37 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: 3
• 质子供体: 2
• Log P: 1.19
• LOG S: -2.74
• 极化表面积: 66.37 Å^2
• 可自由旋转的化学键: 5