1-(3-methoxyphenyl)-4-(2,2,3,3-tetramethylcyclopropanecarbonyl)piperazin-2-one

• ChemBase编号: 860842
• 分子式: C19H26N2O3
• 平均质量: 330.42134
• 单一同位素质量: 330.1943427
• SMILES: C1(C(C1C(=O)N1CC(=O)N(c2cc(OC)ccc2)CC1)(C)C)(C)C
• Canonical SMILES: COc1cccc(c1)N1CCN(CC1=O)C(=O)C1C(C1(C)C)(C)C
• InChI: InChI=1S/C19H26N2O3/c1-18(2)16(19(18,3)4)17(23)20-9-10-21(15(22)12-20)13-7-6-8-14(11-13)24-5/h6-8,11,16H,9-10,12H2,1-5H3
• InChIKey: ACMKWZJFZPKETA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methoxyphenyl)-4-(2,2,3,3-tetramethylcyclopropanecarbonyl)piperazin-2-one
• IUPAC传统名: 1-(3-methoxyphenyl)-4-(2,2,3,3-tetramethylcyclopropanecarbonyl)piperazin-2-one
• 别名: 1-(3-methoxyphenyl)-4-[(2,2,3,3-tetramethylcyclopropyl)carbonyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 15.297593
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.818147
• LogD (pH = 7.4): 1.8181475
• Log P: 1.8181475
• 摩尔折射率: 91.6779 cm^3
• 极化性: 35.8952 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.96
• LOG S: -4.14
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 3