3-{1-[2-(2,3-dimethylphenoxy)acetyl]piperidin-4-yl}-4-ethyl-1-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 834196
• 分子式: C20H28N4O3
• 平均质量: 372.46132
• 单一同位素质量: 372.21614078
• SMILES: n1(c(=O)n(nc1C1CCN(C(=O)COc2c(c(ccc2)C)C)CC1)C)CC
• Canonical SMILES: CCn1c(nn(c1=O)C)C1CCN(CC1)C(=O)COc1cccc(c1C)C
• InChI: InChI=1S/C20H28N4O3/c1-5-24-19(21-22(4)20(24)26)16-9-11-23(12-10-16)18(25)13-27-17-8-6-7-14(2)15(17)3/h6-8,16H,5,9-13H2,1-4H3
• InChIKey: OHKUZTIPXDPKIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[2-(2,3-dimethylphenoxy)acetyl]piperidin-4-yl}-4-ethyl-1-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 5-{1-[2-(2,3-dimethylphenoxy)acetyl]piperidin-4-yl}-4-ethyl-2-methyl-1,2,4-triazol-3-one
• 别名: 5-{1-[(2,3-dimethylphenoxy)acetyl]piperidin-4-yl}-4-ethyl-2-methyl-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 16.58582
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.501568
• LogD (pH = 7.4): 2.501568
• Log P: 2.501568
• 摩尔折射率: 103.7496 cm^3
• 极化性: 39.47655 Å^3
• 极化表面积: 65.45 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.78
• LOG S: -2.58
• 极化表面积: 69.36 Å^2
• 可自由旋转的化学键: 5