1-[4-(3-methoxybenzoyl)piperazin-1-yl]-2-(5-methyl-1H-pyrazol-1-yl)ethan-1-one

• ChemBase编号: 535782
• 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)c3cc(OC)ccc3)CC2)nccc1C
• Canonical SMILES: COc1cccc(c1)C(=O)N1CCN(CC1)C(=O)Cn1nccc1C
• InChI: InChI=1S/C18H22N4O3/c1-14-6-7-19-22(14)13-17(23)20-8-10-21(11-9-20)18(24)15-4-3-5-16(12-15)25-2/h3-7,12H,8-11,13H2,1-2H3
• InChIKey: COTJPZRAEXWTER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(3-methoxybenzoyl)piperazin-1-yl]-2-(5-methyl-1H-pyrazol-1-yl)ethan-1-one
• IUPAC传统名: 1-[4-(3-methoxybenzoyl)piperazin-1-yl]-2-(5-methylpyrazol-1-yl)ethanone
• 别名: 1-(3-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): 0.48925427
• LogD (pH = 7.4): 0.48957303
• Log P: 0.4895771
• 摩尔折射率: 105.2663 cm^3
• 极化性: 35.403046 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: 0.85
• LOG S: -2.42
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 4