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

• ChemBase编号: 501415
• 分子式: C18H22N4O4
• 平均质量: 358.39168
• 单一同位素质量: 358.1641052
• SMILES: n1(c(=O)n(nc1C1CCN(C(=O)c2cc3c(OCO3)cc2)CC1)C)CC
• Canonical SMILES: CCn1c(nn(c1=O)C)C1CCN(CC1)C(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C18H22N4O4/c1-3-22-16(19-20(2)18(22)24)12-6-8-21(9-7-12)17(23)13-4-5-14-15(10-13)26-11-25-14/h4-5,10,12H,3,6-9,11H2,1-2H3
• InChIKey: MEHZWKQQYNPFHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(2H-1,3-benzodioxole-5-carbonyl)piperidin-4-yl]-4-ethyl-1-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 5-[1-(2H-1,3-benzodioxole-5-carbonyl)piperidin-4-yl]-4-ethyl-2-methyl-1,2,4-triazol-3-one
• 别名: 5-[1-(1,3-benzodioxol-5-ylcarbonyl)piperidin-4-yl]-4-ethyl-2-methyl-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.4352295
• LogD (pH = 7.4): 1.4352298
• Log P: 1.4352298
• 摩尔折射率: 94.1425 cm^3
• 极化性: 35.73453 Å^3
• 极化表面积: 74.68 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -1.37
• LOG S: -1.95
• 极化表面积: 78.59 Å^2
• 可自由旋转的化学键: 3