1-(3,5-dimethylphenyl)-4-[1-(methoxymethyl)cyclobutanecarbonyl]piperazin-2-one

• ChemBase编号: 319710
• 分子式: C19H26N2O3
• 平均质量: 330.42134
• 单一同位素质量: 330.1943427
• SMILES: N1(C(=O)CN(C(=O)C2(COC)CCC2)CC1)c1cc(cc(c1)C)C
• Canonical SMILES: COCC1(CCC1)C(=O)N1CCN(C(=O)C1)c1cc(C)cc(c1)C
• InChI: InChI=1S/C19H26N2O3/c1-14-9-15(2)11-16(10-14)21-8-7-20(12-17(21)22)18(23)19(13-24-3)5-4-6-19/h9-11H,4-8,12-13H2,1-3H3
• InChIKey: DMBORXKJEBXZTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,5-dimethylphenyl)-4-[1-(methoxymethyl)cyclobutanecarbonyl]piperazin-2-one
• IUPAC传统名: 1-(3,5-dimethylphenyl)-4-[1-(methoxymethyl)cyclobutanecarbonyl]piperazin-2-one
• 别名: 1-(3,5-dimethylphenyl)-4-{[1-(methoxymethyl)cyclobutyl]carbonyl}-2-piperazinone

理论计算性质

JChem

• Acid pKa: 15.301623
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1914673
• LogD (pH = 7.4): 2.1914675
• Log P: 2.1914675
• 摩尔折射率: 92.8776 cm^3
• 极化性: 35.75909 Å^3
• 极化表面积: 49.85 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: 1.95
• LOG S: -3.27
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4