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

• ChemBase编号: 647202
• 分子式: C20H28N4O3
• 平均质量: 372.46132
• 单一同位素质量: 372.21614078
• SMILES: n1(c(nn(c1=O)C)C1CN(C(=O)c2cc(c(c(c2)C)OC)C)CCC1)CC
• Canonical SMILES: COc1c(C)cc(cc1C)C(=O)N1CCCC(C1)c1nn(c(=O)n1CC)C
• InChI: InChI=1S/C20H28N4O3/c1-6-24-18(21-22(4)20(24)26)15-8-7-9-23(12-15)19(25)16-10-13(2)17(27-5)14(3)11-16/h10-11,15H,6-9,12H2,1-5H3
• InChIKey: XKNMPGVRZOLTGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-3-[1-(4-methoxy-3,5-dimethylbenzoyl)piperidin-3-yl]-1-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-ethyl-5-[1-(4-methoxy-3,5-dimethylbenzoyl)piperidin-3-yl]-2-methyl-1,2,4-triazol-3-one
• 别名: 4-ethyl-5-[1-(4-methoxy-3,5-dimethylbenzoyl)piperidin-3-yl]-2-methyl-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): 2.837075
• LogD (pH = 7.4): 2.8370752
• Log P: 2.8370752
• 摩尔折射率: 104.7672 cm^3
• 极化性: 39.262848 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: 0.72
• LOG S: -2.53
• 极化表面积: 69.36 Å^2
• 可自由旋转的化学键: 4