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

• ChemBase编号: 696310
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: C1(=O)N(CCN(C1C)C(=O)CCCc1c[nH]nc1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)N1CCN(C(C1=O)C)C(=O)CCCc1c[nH]nc1
• InChI: InChI=1S/C19H24N4O3/c1-14-19(25)23(16-6-8-17(26-2)9-7-16)11-10-22(14)18(24)5-3-4-15-12-20-21-13-15/h6-9,12-14H,3-5,10-11H2,1-2H3,(H,20,21)
• InChIKey: SMRROCYLRSSDAG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.313954
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4605005
• LogD (pH = 7.4): 1.4606423
• Log P: 1.4606442
• 摩尔折射率: 98.3365 cm^3
• 极化性: 37.51447 Å^3
• 极化表面积: 78.53 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: 4
• 质子供体: 1
• Log P: 1.48
• LOG S: -3.06
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 6