2-{3-[4-(4-ethyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]piperidin-1-yl}acetamide

• ChemBase编号: 488332
• 分子式: C17H28N6O3
• 平均质量: 364.44262
• 单一同位素质量: 364.22228879
• SMILES: n1(c(n[nH]c1=O)C1CCN(C(=O)C2CN(CC(=O)N)CCC2)CC1)CC
• Canonical SMILES: CCn1c(=O)[nH]nc1C1CCN(CC1)C(=O)C1CCCN(C1)CC(=O)N
• InChI: InChI=1S/C17H28N6O3/c1-2-23-15(19-20-17(23)26)12-5-8-22(9-6-12)16(25)13-4-3-7-21(10-13)11-14(18)24/h12-13H,2-11H2,1H3,(H2,18,24)(H,20,26)
• InChIKey: JOGPXVIZIRAARW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[4-(4-ethyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]piperidin-1-yl}acetamide
• IUPAC传统名: 2-{3-[4-(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]piperidin-1-yl}acetamide
• 别名: 2-(3-{[4-(4-ethyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidin-1-yl]carbonyl}piperidin-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 10.510118
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.9585493
• LogD (pH = 7.4): -1.3153435
• Log P: -0.9522803
• 摩尔折射率: 96.2875 cm^3
• 极化性: 36.950768 Å^3
• 极化表面积: 111.34 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: 5
• 质子供体: 2
• Log P: -1.75
• LOG S: -1.67
• 极化表面积: 117.32 Å^2
• 可自由旋转的化学键: 5