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

• ChemBase编号: 401341
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: n1(c(n[nH]c1=O)CC1CCN(C(=O)c2c(cco2)C)CC1)c1ccccc1
• Canonical SMILES: Cc1ccoc1C(=O)N1CCC(CC1)Cc1n[nH]c(=O)n1c1ccccc1
• InChI: InChI=1S/C20H22N4O3/c1-14-9-12-27-18(14)19(25)23-10-7-15(8-11-23)13-17-21-22-20(26)24(17)16-5-3-2-4-6-16/h2-6,9,12,15H,7-8,10-11,13H2,1H3,(H,22,26)
• InChIKey: LZXSYIUILKDSKL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.640213
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6517112
• LogD (pH = 7.4): 2.6494372
• Log P: 2.6517403
• 摩尔折射率: 100.5151 cm^3
• 极化性: 37.75361 Å^3
• 极化表面积: 78.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.39
• LOG S: -3.06
• 极化表面积: 84.13 Å^2
• 可自由旋转的化学键: 4