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

• ChemBase编号: 668510
• 分子式: C20H30N4O4
• 平均质量: 390.4766
• 单一同位素质量: 390.22670546
• SMILES: C(C1N(Cc2cc(c(cc2)OC)OC)CCNC1=O)C(=O)N1CCN(CC1)C
• Canonical SMILES: COc1cc(ccc1OC)CN1CCNC(=O)C1CC(=O)N1CCN(CC1)C
• InChI: InChI=1S/C20H30N4O4/c1-22-8-10-23(11-9-22)19(25)13-16-20(26)21-6-7-24(16)14-15-4-5-17(27-2)18(12-15)28-3/h4-5,12,16H,6-11,13-14H2,1-3H3,(H,21,26)
• InChIKey: KSCFYEXOFWLQEJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.8966465
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.3464088
• LogD (pH = 7.4): -0.43825093
• Log P: -0.2630267
• 摩尔折射率: 106.5566 cm^3
• 极化性: 41.493866 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: 1.47
• LOG S: 0.91
• 极化表面积: 74.35 Å^2
• 可自由旋转的化学键: 4