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

• ChemBase编号: 447021
• 分子式: C20H22N4O4
• 平均质量: 382.41308
• 单一同位素质量: 382.1641052
• SMILES: n1(c(nn(c1=O)C)C1CCN(C(=O)c2oc(cc2)OC)CC1)c1ccccc1
• Canonical SMILES: COc1ccc(o1)C(=O)N1CCC(CC1)c1nn(c(=O)n1c1ccccc1)C
• InChI: InChI=1S/C20H22N4O4/c1-22-20(26)24(15-6-4-3-5-7-15)18(21-22)14-10-12-23(13-11-14)19(25)16-8-9-17(27-2)28-16/h3-9,14H,10-13H2,1-2H3
• InChIKey: XKQLSDPRFVPKIW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1050131
• LogD (pH = 7.4): 2.1050131
• Log P: 2.1050131
• 摩尔折射率: 101.512 cm^3
• 极化性: 38.54051 Å^3
• 极化表面积: 78.59 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: 5
• 质子供体: 0
• Log P: 1.13
• LOG S: -2.95
• 极化表面积: 82.5 Å^2
• 可自由旋转的化学键: 4