1-[(4-methoxyphenyl)methyl]-4-(1-methyl-2-oxoimidazolidine-4-carbonyl)piperazin-2-one

• ChemBase编号: 731802
• 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)N1CC(=O)N(Cc2ccc(cc2)OC)CC1
• Canonical SMILES: COc1ccc(cc1)CN1CCN(CC1=O)C(=O)C1NC(=O)N(C1)C
• InChI: InChI=1S/C17H22N4O4/c1-19-10-14(18-17(19)24)16(23)21-8-7-20(15(22)11-21)9-12-3-5-13(25-2)6-4-12/h3-6,14H,7-11H2,1-2H3,(H,18,24)
• InChIKey: SIKPYUGITOXPQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-methoxyphenyl)methyl]-4-(1-methyl-2-oxoimidazolidine-4-carbonyl)piperazin-2-one
• IUPAC传统名: 1-[(4-methoxyphenyl)methyl]-4-(1-methyl-2-oxoimidazolidine-4-carbonyl)piperazin-2-one
• 别名: 1-(4-methoxybenzyl)-4-[(1-methyl-2-oxo-4-imidazolidinyl)carbonyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 13.263263
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0203117
• LogD (pH = 7.4): -1.0203123
• Log P: -1.0203117
• 摩尔折射率: 90.1162 cm^3
• 极化性: 34.639942 Å^3
• 极化表面积: 82.19 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: 4
• 质子供体: 1
• Log P: -0.09
• LOG S: -2.96
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 4