1-(4-methoxyphenyl)-6,6-dimethyl-4-[(6-methyl-4-oxo-4H-chromen-3-yl)methyl]piperazin-2-one

• ChemBase编号: 462008
• 分子式: C24H26N2O4
• 平均质量: 406.47424
• 单一同位素质量: 406.18925732
• SMILES: c1(c(=O)c2c(oc1)ccc(c2)C)CN1CC(=O)N(C(C1)(C)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)N1C(=O)CN(CC1(C)C)Cc1coc2c(c1=O)cc(cc2)C
• InChI: InChI=1S/C24H26N2O4/c1-16-5-10-21-20(11-16)23(28)17(14-30-21)12-25-13-22(27)26(24(2,3)15-25)18-6-8-19(29-4)9-7-18/h5-11,14H,12-13,15H2,1-4H3
• InChIKey: SNXVJAMGYPAVLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methoxyphenyl)-6,6-dimethyl-4-[(6-methyl-4-oxo-4H-chromen-3-yl)methyl]piperazin-2-one
• IUPAC传统名: 1-(4-methoxyphenyl)-6,6-dimethyl-4-[(6-methyl-4-oxochromen-3-yl)methyl]piperazin-2-one
• 别名: 1-(4-methoxyphenyl)-6,6-dimethyl-4-[(6-methyl-4-oxo-4H-chromen-3-yl)methyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 17.49364
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.982644
• LogD (pH = 7.4): 3.1481578
• Log P: 3.1507347
• 摩尔折射率: 115.2169 cm^3
• 极化性: 44.368206 Å^3
• 极化表面积: 59.08 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: 5
• 质子供体: 0
• Log P: 4.85
• LOG S: -2.81
• 极化表面积: 62.99 Å^2
• 可自由旋转的化学键: 3