1-(4-methoxyphenyl)-6,6-dimethyl-4-(2-methylbutanoyl)piperazin-2-one

• ChemBase编号: 337401
• 分子式: C18H26N2O3
• 平均质量: 318.41064
• 单一同位素质量: 318.1943427
• SMILES: N1(C(=O)C(CC)C)CC(=O)N(C(C1)(C)C)c1ccc(cc1)OC
• Canonical SMILES: CCC(C(=O)N1CC(=O)N(C(C1)(C)C)c1ccc(cc1)OC)C
• InChI: InChI=1S/C18H26N2O3/c1-6-13(2)17(22)19-11-16(21)20(18(3,4)12-19)14-7-9-15(23-5)10-8-14/h7-10,13H,6,11-12H2,1-5H3
• InChIKey: UCYWNDCAOHATBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methoxyphenyl)-6,6-dimethyl-4-(2-methylbutanoyl)piperazin-2-one
• IUPAC传统名: 1-(4-methoxyphenyl)-6,6-dimethyl-4-(2-methylbutanoyl)piperazin-2-one
• 别名: 1-(4-methoxyphenyl)-6,6-dimethyl-4-(2-methylbutanoyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 15.26376
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.249461
• LogD (pH = 7.4): 2.2494614
• Log P: 2.2494614
• 摩尔折射率: 89.0907 cm^3
• 极化性: 34.77973 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: 4.05
• LOG S: -2.45
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 2