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

• ChemBase编号: 773435
• 分子式: C17H22N4O3
• 平均质量: 330.38158
• 单一同位素质量: 330.16919058
• SMILES: n1(c(nn(c1=O)C)C1CN(C(=O)COC)CCC1)c1ccccc1
• Canonical SMILES: COCC(=O)N1CCCC(C1)c1nn(c(=O)n1c1ccccc1)C
• InChI: InChI=1S/C17H22N4O3/c1-19-17(23)21(14-8-4-3-5-9-14)16(18-19)13-7-6-10-20(11-13)15(22)12-24-2/h3-5,8-9,13H,6-7,10-12H2,1-2H3
• InChIKey: ICQSNHSSDUKFGB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.830648
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2407583
• LogD (pH = 7.4): 1.2407583
• Log P: 1.2407583
• 摩尔折射率: 89.0335 cm^3
• 极化性: 34.11804 Å^3
• 极化表面积: 65.45 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: 0
• Log P: -0.37
• LOG S: -2.6
• 极化表面积: 69.36 Å^2
• 可自由旋转的化学键: 4