5-methyl-4-[2-(5-oxo-2-phenylcyclopent-1-en-1-yl)acetyl]-1-phenylpiperazin-2-one

• ChemBase编号: 654216
• 分子式: C24H24N2O3
• 平均质量: 388.45896
• 单一同位素质量: 388.17869264
• SMILES: N1(C(=O)CC2=C(CCC2=O)c2ccccc2)CC(=O)N(CC1C)c1ccccc1
• Canonical SMILES: CC1CN(c2ccccc2)C(=O)CN1C(=O)CC1=C(CCC1=O)c1ccccc1
• InChI: InChI=1S/C24H24N2O3/c1-17-15-26(19-10-6-3-7-11-19)24(29)16-25(17)23(28)14-21-20(12-13-22(21)27)18-8-4-2-5-9-18/h2-11,17H,12-16H2,1H3
• InChIKey: RBYMPXWSODUTRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-4-[2-(5-oxo-2-phenylcyclopent-1-en-1-yl)acetyl]-1-phenylpiperazin-2-one
• IUPAC传统名: 5-methyl-4-[2-(5-oxo-2-phenylcyclopent-1-en-1-yl)acetyl]-1-phenylpiperazin-2-one
• 别名: 5-methyl-4-[(5-oxo-2-phenyl-1-cyclopenten-1-yl)acetyl]-1-phenyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 15.283352
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7390358
• LogD (pH = 7.4): 2.7390358
• Log P: 2.7390358
• 摩尔折射率: 111.2834 cm^3
• 极化性: 42.870556 Å^3
• 极化表面积: 57.69 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: 3
• 质子供体: 0
• Log P: 3.39
• LOG S: -4.93
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 4