4-[(2,4-dimethoxy-3-methylphenyl)methyl]-1-(4-methoxyphenyl)piperazin-2-one

• ChemBase编号: 717077
• 分子式: C21H26N2O4
• 平均质量: 370.44214
• 单一同位素质量: 370.18925732
• SMILES: N1(C(=O)CN(Cc2c(c(c(cc2)OC)C)OC)CC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)N1CCN(CC1=O)Cc1ccc(c(c1OC)C)OC
• InChI: InChI=1S/C21H26N2O4/c1-15-19(26-3)10-5-16(21(15)27-4)13-22-11-12-23(20(24)14-22)17-6-8-18(25-2)9-7-17/h5-10H,11-14H2,1-4H3
• InChIKey: TWBQEDBYENEVNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2,4-dimethoxy-3-methylphenyl)methyl]-1-(4-methoxyphenyl)piperazin-2-one
• IUPAC传统名: 4-[(2,4-dimethoxy-3-methylphenyl)methyl]-1-(4-methoxyphenyl)piperazin-2-one
• 别名: 4-(2,4-dimethoxy-3-methylbenzyl)-1-(4-methoxyphenyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 17.53845
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.2822945
• LogD (pH = 7.4): 2.5550098
• Log P: 2.5598764
• 摩尔折射率: 104.5403 cm^3
• 极化性: 40.43907 Å^3
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.61
• LOG S: -4.13
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 6