2-[1-(3-methylbutyl)-3-oxopiperazin-2-yl]-N-[2-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]acetamide

• ChemBase编号: 762287
• 分子式: C15H26N6O3
• 平均质量: 338.40534
• 单一同位素质量: 338.20663872
• SMILES: [nH]1c(=O)[nH]nc1CCNC(=O)CC1C(=O)NCCN1CCC(C)C
• Canonical SMILES: CC(CCN1CCNC(=O)C1CC(=O)NCCc1n[nH]c(=O)[nH]1)C
• InChI: InChI=1S/C15H26N6O3/c1-10(2)4-7-21-8-6-17-14(23)11(21)9-13(22)16-5-3-12-18-15(24)20-19-12/h10-11H,3-9H2,1-2H3,(H,16,22)(H,17,23)(H2,18,19,20,24)
• InChIKey: MOKUJAZPKLUBOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(3-methylbutyl)-3-oxopiperazin-2-yl]-N-[2-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]acetamide
• IUPAC传统名: 2-[1-(3-methylbutyl)-3-oxopiperazin-2-yl]-N-[2-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethyl]acetamide
• 别名: 2-[1-(3-methylbutyl)-3-oxo-2-piperazinyl]-N-[2-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 8.588305
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -2.704637
• LogD (pH = 7.4): -1.1111875
• Log P: -0.9602167
• 摩尔折射率: 87.7989 cm^3
• 极化性: 34.005325 Å^3
• 极化表面积: 114.93 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: 4
• Log P: -1.83
• LOG S: -1.42
• 极化表面积: 122.98 Å^2
• 可自由旋转的化学键: 8