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

• ChemBase编号: 472886
• 分子式: C18H24N4O3
• 平均质量: 344.40816
• 单一同位素质量: 344.18484065
• SMILES: n1(c(n[nH]c1=O)C1CCN(C(=O)c2c(cc(cc2)OC)C)CC1)CC
• Canonical SMILES: COc1ccc(c(c1)C)C(=O)N1CCC(CC1)c1n[nH]c(=O)n1CC
• InChI: InChI=1S/C18H24N4O3/c1-4-22-16(19-20-18(22)24)13-7-9-21(10-8-13)17(23)15-6-5-14(25-3)11-12(15)2/h5-6,11,13H,4,7-10H2,1-3H3,(H,20,24)
• InChIKey: IVVOMFGEPJCSOL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.509678
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9440662
• LogD (pH = 7.4): 1.9437585
• Log P: 1.9440703
• 摩尔折射率: 94.9833 cm^3
• 极化性: 35.66696 Å^3
• 极化表面积: 74.24 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: 0.45
• LOG S: -2.1
• 极化表面积: 80.22 Å^2
• 可自由旋转的化学键: 4