1-[(3,4-dimethylphenyl)methyl]-4-[2-(2-methoxyethoxy)acetyl]piperazin-2-one

• ChemBase编号: 381864
• 分子式: C18H26N2O4
• 平均质量: 334.41004
• 单一同位素质量: 334.18925732
• SMILES: N1(C(=O)CN(C(=O)COCCOC)CC1)Cc1cc(c(cc1)C)C
• Canonical SMILES: COCCOCC(=O)N1CCN(C(=O)C1)Cc1ccc(c(c1)C)C
• InChI: InChI=1S/C18H26N2O4/c1-14-4-5-16(10-15(14)2)11-19-6-7-20(12-17(19)21)18(22)13-24-9-8-23-3/h4-5,10H,6-9,11-13H2,1-3H3
• InChIKey: AVXZLABDMQYETM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3,4-dimethylphenyl)methyl]-4-[2-(2-methoxyethoxy)acetyl]piperazin-2-one
• IUPAC传统名: 1-[(3,4-dimethylphenyl)methyl]-4-[2-(2-methoxyethoxy)acetyl]piperazin-2-one
• 别名: 1-(3,4-dimethylbenzyl)-4-[(2-methoxyethoxy)acetyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 19.240168
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.89415056
• LogD (pH = 7.4): 0.89415056
• Log P: 0.89415056
• 摩尔折射率: 92.1824 cm^3
• 极化性: 35.36392 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.29
• LOG S: -2.74
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 7