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

• ChemBase编号: 795548
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: N1(C(=O)CN(C(=O)CCc2cn(nc2)C)CC1)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1CCN(CC1=O)C(=O)CCc1cnn(c1)C
• InChI: InChI=1S/C19H24N4O3/c1-21-12-16(11-20-21)6-7-18(24)23-9-8-22(19(25)14-23)13-15-4-3-5-17(10-15)26-2/h3-5,10-12H,6-9,13-14H2,1-2H3
• InChIKey: MFILGSSWYNGGMP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.416943
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.63739884
• LogD (pH = 7.4): 0.63750076
• Log P: 0.6375021
• 摩尔折射率: 109.2926 cm^3
• 极化性: 37.445503 Å^3
• 极化表面积: 67.67 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: 0
• Log P: 0.51
• LOG S: -2.23
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 6