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

• ChemBase编号: 450653
• 分子式: C18H24N4O
• 平均质量: 312.40936
• 单一同位素质量: 312.19501141
• SMILES: N1(C(=O)CN(Cc2cn(nc2)C)CC1)Cc1cc(cc(c1)C)C
• Canonical SMILES: Cc1cc(cc(c1)C)CN1CCN(CC1=O)Cc1cnn(c1)C
• InChI: InChI=1S/C18H24N4O/c1-14-6-15(2)8-16(7-14)12-22-5-4-21(13-18(22)23)11-17-9-19-20(3)10-17/h6-10H,4-5,11-13H2,1-3H3
• InChIKey: ZKJDQRGVYKSKDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3,5-dimethylphenyl)methyl]-4-[(1-methyl-1H-pyrazol-4-yl)methyl]piperazin-2-one
• IUPAC传统名: 1-[(3,5-dimethylphenyl)methyl]-4-[(1-methylpyrazol-4-yl)methyl]piperazin-2-one
• 别名: 1-(3,5-dimethylbenzyl)-4-[(1-methyl-1H-pyrazol-4-yl)methyl]-2-piperazinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6460147
• LogD (pH = 7.4): 2.0326588
• Log P: 2.0406864
• 摩尔折射率: 103.9303 cm^3
• 极化性: 35.069077 Å^3
• 极化表面积: 41.37 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: 1.45
• LOG S: -2.72
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4