3-butyl-4-[2-(2,5-dimethoxyphenyl)acetyl]-1-methylpiperazin-2-one

• ChemBase编号: 545520
• 分子式: C19H28N2O4
• 平均质量: 348.43662
• 单一同位素质量: 348.20490739
• SMILES: N1(C(=O)Cc2c(ccc(c2)OC)OC)C(C(=O)N(CC1)C)CCCC
• Canonical SMILES: CCCCC1N(CCN(C1=O)C)C(=O)Cc1cc(OC)ccc1OC
• InChI: InChI=1S/C19H28N2O4/c1-5-6-7-16-19(23)20(2)10-11-21(16)18(22)13-14-12-15(24-3)8-9-17(14)25-4/h8-9,12,16H,5-7,10-11,13H2,1-4H3
• InChIKey: JHCWTAKNDJPVSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-butyl-4-[2-(2,5-dimethoxyphenyl)acetyl]-1-methylpiperazin-2-one
• IUPAC传统名: 3-butyl-4-[2-(2,5-dimethoxyphenyl)acetyl]-1-methylpiperazin-2-one
• 别名: 3-butyl-4-[(2,5-dimethoxyphenyl)acetyl]-1-methyl-2-piperazinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8633529
• LogD (pH = 7.4): 1.8633529
• Log P: 1.8633529
• 摩尔折射率: 95.8587 cm^3
• 极化性: 37.319332 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: 2.4
• LOG S: -3.79
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 7