1-(4-methoxyphenyl)-6,6-dimethyl-4-{2-[4-(2-oxoimidazolidin-1-yl)phenyl]acetyl}piperazin-2-one

• ChemBase编号: 714886
• 分子式: C24H28N4O4
• 平均质量: 436.50352
• 单一同位素质量: 436.2110554
• SMILES: N1(C(=O)CN(C(=O)Cc2ccc(N3C(=O)NCC3)cc2)CC1(C)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)N1C(=O)CN(CC1(C)C)C(=O)Cc1ccc(cc1)N1CCNC1=O
• InChI: InChI=1S/C24H28N4O4/c1-24(2)16-26(15-22(30)28(24)19-8-10-20(32-3)11-9-19)21(29)14-17-4-6-18(7-5-17)27-13-12-25-23(27)31/h4-11H,12-16H2,1-3H3,(H,25,31)
• InChIKey: VNTKGJCEBLVRHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methoxyphenyl)-6,6-dimethyl-4-{2-[4-(2-oxoimidazolidin-1-yl)phenyl]acetyl}piperazin-2-one
• IUPAC传统名: 1-(4-methoxyphenyl)-6,6-dimethyl-4-{2-[4-(2-oxoimidazolidin-1-yl)phenyl]acetyl}piperazin-2-one
• 别名: 1-(4-methoxyphenyl)-6,6-dimethyl-4-{[4-(2-oxo-1-imidazolidinyl)phenyl]acetyl}-2-piperazinone

理论计算性质

JChem

• Acid pKa: 15.094379
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2160923
• LogD (pH = 7.4): 1.2160923
• Log P: 1.2160923
• 摩尔折射率: 119.5935 cm^3
• 极化性: 45.99029 Å^3
• 极化表面积: 82.19 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: 3.94
• LOG S: -4.75
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 4