4-[2-(3,4-dimethoxyphenyl)acetyl]-5-methyl-1-(3-methylphenyl)piperazin-2-one

• ChemBase编号: 360451
• 分子式: C22H26N2O4
• 平均质量: 382.45284
• 单一同位素质量: 382.18925732
• SMILES: N1(C(=O)CN(C(=O)Cc2cc(c(cc2)OC)OC)C(C1)C)c1cc(ccc1)C
• Canonical SMILES: COc1cc(ccc1OC)CC(=O)N1CC(=O)N(CC1C)c1cccc(c1)C
• InChI: InChI=1S/C22H26N2O4/c1-15-6-5-7-18(10-15)24-13-16(2)23(14-22(24)26)21(25)12-17-8-9-19(27-3)20(11-17)28-4/h5-11,16H,12-14H2,1-4H3
• InChIKey: CZRYIYYBQWPGFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(3,4-dimethoxyphenyl)acetyl]-5-methyl-1-(3-methylphenyl)piperazin-2-one
• IUPAC传统名: 4-[2-(3,4-dimethoxyphenyl)acetyl]-5-methyl-1-(3-methylphenyl)piperazin-2-one
• 别名: 4-[(3,4-dimethoxyphenyl)acetyl]-5-methyl-1-(3-methylphenyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 15.290597
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4708838
• LogD (pH = 7.4): 2.4708838
• Log P: 2.4708838
• 摩尔折射率: 106.8764 cm^3
• 极化性: 41.291046 Å^3
• 极化表面积: 59.08 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: 0
• Log P: 2.91
• LOG S: -4.47
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 5