1-(4-chlorophenyl)-4-[1-(methoxymethyl)cyclobutanecarbonyl]-5-methylpiperazin-2-one

• ChemBase编号: 403789
• 分子式: C18H23ClN2O3
• 平均质量: 350.83982
• 单一同位素质量: 350.13972029
• SMILES: N1(C(=O)C2(COC)CCC2)CC(=O)N(CC1C)c1ccc(cc1)Cl
• Canonical SMILES: COCC1(CCC1)C(=O)N1CC(=O)N(CC1C)c1ccc(cc1)Cl
• InChI: InChI=1S/C18H23ClN2O3/c1-13-10-21(15-6-4-14(19)5-7-15)16(22)11-20(13)17(23)18(12-24-2)8-3-9-18/h4-7,13H,3,8-12H2,1-2H3
• InChIKey: BRJLEVVTGKFWAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-chlorophenyl)-4-[1-(methoxymethyl)cyclobutanecarbonyl]-5-methylpiperazin-2-one
• IUPAC传统名: 1-(4-chlorophenyl)-4-[1-(methoxymethyl)cyclobutanecarbonyl]-5-methylpiperazin-2-one
• 别名: 1-(4-chlorophenyl)-4-{[1-(methoxymethyl)cyclobutyl]carbonyl}-5-methyl-2-piperazinone

理论计算性质

Provided by Chembridge

• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 0
• Log P: 2.36
• LOG S: -3.77

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 15.290449
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1852443
• LogD (pH = 7.4): 2.1852443
• Log P: 2.1852443
• 摩尔折射率: 92.0188 cm^3
• 极化性: 35.96514 Å^3
• 极化表面积: 49.85 Å^2