4-ethyl-3-(1-hexanoylpiperidin-3-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 831653
• 分子式: C15H26N4O2
• 平均质量: 294.39254
• 单一同位素质量: 294.20557609
• SMILES: n1(c(n[nH]c1=O)C1CN(C(=O)CCCCC)CCC1)CC
• Canonical SMILES: CCCCCC(=O)N1CCCC(C1)c1n[nH]c(=O)n1CC
• InChI: InChI=1S/C15H26N4O2/c1-3-5-6-9-13(20)18-10-7-8-12(11-18)14-16-17-15(21)19(14)4-2/h12H,3-11H2,1-2H3,(H,17,21)
• InChIKey: XZOPSYIIEPOTRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-3-(1-hexanoylpiperidin-3-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-ethyl-5-(1-hexanoylpiperidin-3-yl)-2H-1,2,4-triazol-3-one
• 别名: 4-ethyl-5-(1-hexanoylpiperidin-3-yl)-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 10.133119
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9242854
• LogD (pH = 7.4): 1.9235532
• Log P: 1.9242951
• 摩尔折射率: 81.0843 cm^3
• 极化性: 31.205223 Å^3
• 极化表面积: 65.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.93
• LOG S: -2.14
• 极化表面积: 70.99 Å^2
• 可自由旋转的化学键: 6