1-methyl-4-[4-(2-phenoxyethyl)piperazine-1-carbonyl]imidazolidin-2-one

• ChemBase编号: 844967
• 分子式: C17H24N4O3
• 平均质量: 332.39746
• 单一同位素质量: 332.18484065
• SMILES: C1(NC(=O)N(C1)C)C(=O)N1CCN(CC1)CCOc1ccccc1
• Canonical SMILES: CN1CC(NC1=O)C(=O)N1CCN(CC1)CCOc1ccccc1
• InChI: InChI=1S/C17H24N4O3/c1-19-13-15(18-17(19)23)16(22)21-9-7-20(8-10-21)11-12-24-14-5-3-2-4-6-14/h2-6,15H,7-13H2,1H3,(H,18,23)
• InChIKey: DZNGRNYUHYNDKM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.406291
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.225094
• LogD (pH = 7.4): -0.11460498
• Log P: -0.04281231
• 摩尔折射率: 89.9115 cm^3
• 极化性: 34.90841 Å^3
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.84
• LOG S: -2.34
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 5