4-ethyl-3-{1-[1-(methoxymethyl)cyclobutanecarbonyl]piperidin-4-yl}-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 498916
• 分子式: C16H26N4O3
• 平均质量: 322.40264
• 单一同位素质量: 322.20049071
• SMILES: n1(c(n[nH]c1=O)C1CCN(C(=O)C2(COC)CCC2)CC1)CC
• Canonical SMILES: COCC1(CCC1)C(=O)N1CCC(CC1)c1n[nH]c(=O)n1CC
• InChI: InChI=1S/C16H26N4O3/c1-3-20-13(17-18-15(20)22)12-5-9-19(10-6-12)14(21)16(11-23-2)7-4-8-16/h12H,3-11H2,1-2H3,(H,18,22)
• InChIKey: ODTQJTPVGYJYBC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.509678
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8768759
• LogD (pH = 7.4): 0.87656844
• Log P: 0.8768803
• 摩尔折射率: 85.8355 cm^3
• 极化性: 33.04532 Å^3
• 极化表面积: 74.24 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: 4
• 质子供体: 1
• Log P: -0.67
• LOG S: -2.29
• 极化表面积: 80.22 Å^2
• 可自由旋转的化学键: 5