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

• ChemBase编号: 631512
• 分子式: C14H24N4O3
• 平均质量: 296.36536
• 单一同位素质量: 296.18484065
• SMILES: n1(c(n[nH]c1=O)CC1CCN(CC(=O)OCC)CC1)CC
• Canonical SMILES: CCOC(=O)CN1CCC(CC1)Cc1n[nH]c(=O)n1CC
• InChI: InChI=1S/C14H24N4O3/c1-3-18-12(15-16-14(18)20)9-11-5-7-17(8-6-11)10-13(19)21-4-2/h11H,3-10H2,1-2H3,(H,16,20)
• InChIKey: VNINEUQZLSODFB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.517811
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7389853
• LogD (pH = 7.4): 0.5564446
• Log P: 0.6765382
• 摩尔折射率: 78.7146 cm^3
• 极化性: 30.472939 Å^3
• 极化表面积: 74.24 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.91
• LOG S: -3.0
• 极化表面积: 80.22 Å^2
• 可自由旋转的化学键: 7