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

• ChemBase编号: 548121
• 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)C1CN(C(=O)C2(COC)CCC2)CCC1)CC
• Canonical SMILES: COCC1(CCC1)C(=O)N1CCCC(C1)c1n[nH]c(=O)n1CC
• InChI: InChI=1S/C16H26N4O3/c1-3-20-13(17-18-15(20)22)12-6-4-9-19(10-12)14(21)16(11-23-2)7-5-8-16/h12H,3-11H2,1-2H3,(H,18,22)
• InChIKey: KMWRCVJGCZBXFZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.133117
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0327779
• LogD (pH = 7.4): 1.032046
• Log P: 1.0327878
• 摩尔折射率: 85.6815 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: -0.62
• LOG S: -2.33
• 极化表面积: 80.22 Å^2
• 可自由旋转的化学键: 5