1-[4-(4-methoxybenzoyl)piperazin-1-yl]-2-(5-methyl-1H-pyrazol-1-yl)ethan-1-one

• ChemBase编号: 329119
• 分子式: C18H22N4O3
• 平均质量: 342.39228
• 单一同位素质量: 342.16919058
• SMILES: n1(CC(=O)N2CCN(C(=O)c3ccc(cc3)OC)CC2)nccc1C
• Canonical SMILES: COc1ccc(cc1)C(=O)N1CCN(CC1)C(=O)Cn1nccc1C
• InChI: InChI=1S/C18H22N4O3/c1-14-7-8-19-22(14)13-17(23)20-9-11-21(12-10-20)18(24)15-3-5-16(25-2)6-4-15/h3-8H,9-13H2,1-2H3
• InChIKey: CYZHRNYHSLPSET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(4-methoxybenzoyl)piperazin-1-yl]-2-(5-methyl-1H-pyrazol-1-yl)ethan-1-one
• IUPAC传统名: 1-[4-(4-methoxybenzoyl)piperazin-1-yl]-2-(5-methylpyrazol-1-yl)ethanone
• 别名: 1-(4-methoxybenzoyl)-4-[(5-methyl-1H-pyrazol-1-yl)acetyl]piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.4892542
• LogD (pH = 7.4): 0.48957303
• Log P: 0.4895771
• 摩尔折射率: 105.2663 cm^3
• 极化性: 35.402447 Å^3
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.81
• LOG S: -2.39
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 4