1-(4-methoxyphenyl)-4-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]piperazin-2-one

• ChemBase编号: 486091
• 分子式: C17H21N5O3
• 平均质量: 343.38034
• 单一同位素质量: 343.16443956
• SMILES: N1(C(=O)CN(C(=O)CCc2nc([nH]n2)C)CC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)N1CCN(CC1=O)C(=O)CCc1n[nH]c(n1)C
• InChI: InChI=1S/C17H21N5O3/c1-12-18-15(20-19-12)7-8-16(23)21-9-10-22(17(24)11-21)13-3-5-14(25-2)6-4-13/h3-6H,7-11H2,1-2H3,(H,18,19,20)
• InChIKey: DRWKRRBIJODIQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methoxyphenyl)-4-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]piperazin-2-one
• IUPAC传统名: 1-(4-methoxyphenyl)-4-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]piperazin-2-one
• 别名: 1-(4-methoxyphenyl)-4-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 9.131255
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.31667992
• LogD (pH = 7.4): 0.30970448
• Log P: 0.31747624
• 摩尔折射率: 92.4655 cm^3
• 极化性: 34.74879 Å^3
• 极化表面积: 91.42 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: 5
• 质子供体: 1
• Log P: -0.12
• LOG S: -2.91
• 极化表面积: 91.42 Å^2
• 可自由旋转的化学键: 5