4-[(2,3-dimethoxyphenyl)methyl]-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperazin-2-one

• ChemBase编号: 619730
• 分子式: C20H30N4O4
• 平均质量: 390.4766
• 单一同位素质量: 390.22670546
• SMILES: C(C1N(Cc2c(c(OC)ccc2)OC)CCNC1=O)C(=O)N1CCN(CC1)C
• Canonical SMILES: COc1c(cccc1OC)CN1CCNC(=O)C1CC(=O)N1CCN(CC1)C
• InChI: InChI=1S/C20H30N4O4/c1-22-9-11-23(12-10-22)18(25)13-16-20(26)21-7-8-24(16)14-15-5-4-6-17(27-2)19(15)28-3/h4-6,16H,7-14H2,1-3H3,(H,21,26)
• InChIKey: GBBPBFZGVQSOPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2,3-dimethoxyphenyl)methyl]-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperazin-2-one
• IUPAC传统名: 4-[(2,3-dimethoxyphenyl)methyl]-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperazin-2-one
• 别名: 4-(2,3-dimethoxybenzyl)-3-[2-(4-methyl-1-piperazinyl)-2-oxoethyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.019854
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.2592423
• LogD (pH = 7.4): -0.43504566
• Log P: -0.2630267
• 摩尔折射率: 106.5566 cm^3
• 极化性: 41.494102 Å^3
• 极化表面积: 74.35 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: 6
• 质子供体: 1
• Log P: -0.66
• LOG S: -2.79
• 极化表面积: 74.35 Å^2
• 可自由旋转的化学键: 6