1-[4-(2-methoxyphenyl)-2-methylpiperazin-1-yl]-2-(5-methyl-1H-pyrazol-1-yl)ethan-1-one

• ChemBase编号: 791625
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: n1(CC(=O)N2C(CN(c3c(OC)cccc3)CC2)C)nccc1C
• Canonical SMILES: COc1ccccc1N1CCN(C(C1)C)C(=O)Cn1nccc1C
• InChI: InChI=1S/C18H24N4O2/c1-14-8-9-19-22(14)13-18(23)21-11-10-20(12-15(21)2)16-6-4-5-7-17(16)24-3/h4-9,15H,10-13H2,1-3H3
• InChIKey: AFCMVSMDZQHYOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(2-methoxyphenyl)-2-methylpiperazin-1-yl]-2-(5-methyl-1H-pyrazol-1-yl)ethan-1-one
• IUPAC传统名: 1-[4-(2-methoxyphenyl)-2-methylpiperazin-1-yl]-2-(5-methylpyrazol-1-yl)ethanone
• 别名: 4-(2-methoxyphenyl)-2-methyl-1-[(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): 1.7155212
• LogD (pH = 7.4): 1.716195
• Log P: 1.7162036
• 摩尔折射率: 105.2419 cm^3
• 极化性: 35.52578 Å^3
• 极化表面积: 50.6 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: 3
• 质子供体: 0
• Log P: 1.99
• LOG S: -3.29
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 4