4-[4-(3-methoxybenzoyl)piperazine-1-carbonyl]-1-methylimidazolidin-2-one

• ChemBase编号: 683056
• 分子式: C17H22N4O4
• 平均质量: 346.38098
• 单一同位素质量: 346.1641052
• SMILES: C1(NC(=O)N(C1)C)C(=O)N1CCN(C(=O)c2cc(OC)ccc2)CC1
• Canonical SMILES: COc1cccc(c1)C(=O)N1CCN(CC1)C(=O)C1NC(=O)N(C1)C
• InChI: InChI=1S/C17H22N4O4/c1-19-11-14(18-17(19)24)16(23)21-8-6-20(7-9-21)15(22)12-4-3-5-13(10-12)25-2/h3-5,10,14H,6-9,11H2,1-2H3,(H,18,24)
• InChIKey: SWHZIQDJANSYOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(3-methoxybenzoyl)piperazine-1-carbonyl]-1-methylimidazolidin-2-one
• IUPAC传统名: 4-[4-(3-methoxybenzoyl)piperazine-1-carbonyl]-1-methylimidazolidin-2-one
• 别名: 4-{[4-(3-methoxybenzoyl)-1-piperazinyl]carbonyl}-1-methyl-2-imidazolidinone

理论计算性质

JChem

• Acid pKa: 13.089519
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7634645
• LogD (pH = 7.4): -0.76346517
• Log P: -0.7634644
• 摩尔折射率: 90.7642 cm^3
• 极化性: 34.434746 Å^3
• 极化表面积: 82.19 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: 4
• 质子供体: 1
• Log P: -0.3
• LOG S: -2.78
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 3