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

• ChemBase编号: 531304
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: n1(c(n[nH]c1=O)C1CN(C(=O)C2(COC)CCC2)CCC1)c1ccccc1
• Canonical SMILES: COCC1(CCC1)C(=O)N1CCCC(C1)c1n[nH]c(=O)n1c1ccccc1
• InChI: InChI=1S/C20H26N4O3/c1-27-14-20(10-6-11-20)18(25)23-12-5-7-15(13-23)17-21-22-19(26)24(17)16-8-3-2-4-9-16/h2-4,8-9,15H,5-7,10-14H2,1H3,(H,22,26)
• InChIKey: HWAFRXMMQFOLQE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.253895
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.333867
• LogD (pH = 7.4): 2.3283575
• Log P: 2.3339384
• 摩尔折射率: 100.7105 cm^3
• 极化性: 38.903847 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: 0.6
• LOG S: -2.41
• 极化表面积: 80.22 Å^2
• 可自由旋转的化学键: 5