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

• ChemBase编号: 777580
• 分子式: C18H23N5O3
• 平均质量: 357.40692
• 单一同位素质量: 357.18008962
• SMILES: C1(=O)N(CCN(C1C)C(=O)CCc1n(cnn1)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)N1CCN(C(C1=O)C)C(=O)CCc1nncn1C
• InChI: InChI=1S/C18H23N5O3/c1-13-18(25)23(14-4-6-15(26-3)7-5-14)11-10-22(13)17(24)9-8-16-20-19-12-21(16)2/h4-7,12-13H,8-11H2,1-3H3
• InChIKey: CPWLNZCEKDUFMR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.325876
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.27791741
• LogD (pH = 7.4): -0.2777457
• Log P: -0.2777435
• 摩尔折射率: 97.5412 cm^3
• 极化性: 36.58864 Å^3
• 极化表面积: 80.56 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: 0
• Log P: 0.24
• LOG S: -3.32
• 极化表面积: 80.56 Å^2
• 可自由旋转的化学键: 5