4-[4-methyl-3-(2-oxoimidazolidin-1-yl)benzoyl]-1-phenylpiperazin-2-one

• ChemBase编号: 673681
• 分子式: C21H22N4O3
• 平均质量: 378.42438
• 单一同位素质量: 378.16919058
• SMILES: N1(C(=O)NCC1)c1cc(C(=O)N2CC(=O)N(CC2)c2ccccc2)ccc1C
• Canonical SMILES: O=C1CN(CCN1c1ccccc1)C(=O)c1ccc(c(c1)N1CCNC1=O)C
• InChI: InChI=1S/C21H22N4O3/c1-15-7-8-16(13-18(15)25-10-9-22-21(25)28)20(27)23-11-12-24(19(26)14-23)17-5-3-2-4-6-17/h2-8,13H,9-12,14H2,1H3,(H,22,28)
• InChIKey: YQRDCDHIHPFNEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-methyl-3-(2-oxoimidazolidin-1-yl)benzoyl]-1-phenylpiperazin-2-one
• IUPAC传统名: 4-[4-methyl-3-(2-oxoimidazolidin-1-yl)benzoyl]-1-phenylpiperazin-2-one
• 别名: 4-[4-methyl-3-(2-oxo-1-imidazolidinyl)benzoyl]-1-phenyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.270253
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.209868
• LogD (pH = 7.4): 1.209868
• Log P: 1.209868
• 摩尔折射率: 105.0631 cm^3
• 极化性: 39.498093 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: -0.01
• LOG S: -3.26
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 3