N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}-2-[1-(2-methylpropyl)-3-oxopiperazin-2-yl]acetamide

• ChemBase编号: 655993
• 分子式: C16H27N5O2S
• 平均质量: 353.48288
• 单一同位素质量: 353.18854613
• SMILES: c1(n(ccn1)C)SCCNC(=O)CC1N(CC(C)C)CCNC1=O
• Canonical SMILES: CC(CN1CCNC(=O)C1CC(=O)NCCSc1nccn1C)C
• InChI: InChI=1S/C16H27N5O2S/c1-12(2)11-21-8-5-18-15(23)13(21)10-14(22)17-6-9-24-16-19-4-7-20(16)3/h4,7,12-13H,5-6,8-11H2,1-3H3,(H,17,22)(H,18,23)
• InChIKey: UCWNEIIKEAXGJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}-2-[1-(2-methylpropyl)-3-oxopiperazin-2-yl]acetamide
• IUPAC传统名: N-{2-[(1-methylimidazol-2-yl)sulfanyl]ethyl}-2-[1-(2-methylpropyl)-3-oxopiperazin-2-yl]acetamide
• 别名: 2-(1-isobutyl-3-oxo-2-piperazinyl)-N-{2-[(1-methyl-1H-imidazol-2-yl)thio]ethyl}acetamide

理论计算性质

JChem

• Acid pKa: 13.983789
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.6395197
• LogD (pH = 7.4): 0.14231801
• Log P: 0.46105888
• 摩尔折射率: 96.1909 cm^3
• 极化性: 37.307472 Å^3
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.83
• LOG S: -1.82
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 7