1,3-dimethyl-4-{2-[4-(2-oxoimidazolidin-1-yl)phenyl]acetyl}piperazin-2-one

• ChemBase编号: 512388
• 分子式: C17H22N4O3
• 平均质量: 330.38158
• 单一同位素质量: 330.16919058
• SMILES: N1(C(=O)Cc2ccc(N3C(=O)NCC3)cc2)C(C(=O)N(CC1)C)C
• Canonical SMILES: CC1C(=O)N(C)CCN1C(=O)Cc1ccc(cc1)N1CCNC1=O
• InChI: InChI=1S/C17H22N4O3/c1-12-16(23)19(2)9-10-20(12)15(22)11-13-3-5-14(6-4-13)21-8-7-18-17(21)24/h3-6,12H,7-11H2,1-2H3,(H,18,24)
• InChIKey: KNJDMHWXTFBEOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dimethyl-4-{2-[4-(2-oxoimidazolidin-1-yl)phenyl]acetyl}piperazin-2-one
• IUPAC传统名: 1,3-dimethyl-4-{2-[4-(2-oxoimidazolidin-1-yl)phenyl]acetyl}piperazin-2-one
• 别名: 1,3-dimethyl-4-{[4-(2-oxoimidazolidin-1-yl)phenyl]acetyl}piperazin-2-one

理论计算性质

JChem

• Acid pKa: 15.585336
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.41258225
• LogD (pH = 7.4): -0.41258222
• Log P: -0.41258222
• 摩尔折射率: 88.7896 cm^3
• 极化性: 33.913933 Å^3
• 极化表面积: 72.96 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: 1
• Log P: -0.81
• LOG S: -2.23
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 3