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

• ChemBase编号: 497942
• 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)CCCn1ncnc1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)N1CCN(C(C1=O)C)C(=O)CCCn1ncnc1
• InChI: InChI=1S/C18H23N5O3/c1-14-18(25)23(15-5-7-16(26-2)8-6-15)11-10-22(14)17(24)4-3-9-21-13-19-12-20-21/h5-8,12-14H,3-4,9-11H2,1-2H3
• InChIKey: XUBSNUSTSWXAEH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.325882
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.37432712
• LogD (pH = 7.4): 0.3745692
• Log P: 0.3745723
• 摩尔折射率: 107.756 cm^3
• 极化性: 36.658314 Å^3
• 极化表面积: 80.56 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.21
• LOG S: -3.29
• 极化表面积: 80.56 Å^2
• 可自由旋转的化学键: 6