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

• ChemBase编号: 486910
• 分子式: C20H30N4O3
• 平均质量: 374.4772
• 单一同位素质量: 374.23179084
• SMILES: C(C1N(Cc2ccc(cc2)OCC)CCNC1=O)C(=O)N1CCN(CC1)C
• Canonical SMILES: CCOc1ccc(cc1)CN1CCNC(=O)C1CC(=O)N1CCN(CC1)C
• InChI: InChI=1S/C20H30N4O3/c1-3-27-17-6-4-16(5-7-17)15-24-9-8-21-20(26)18(24)14-19(25)23-12-10-22(2)11-13-23/h4-7,18H,3,8-15H2,1-2H3,(H,21,26)
• InChIKey: QIFCCNFMGFLOMO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.033036
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.0775917
• LogD (pH = 7.4): 0.06306488
• Log P: 0.2514525
• 摩尔折射率: 104.842 cm^3
• 极化性: 40.800358 Å^3
• 极化表面积: 65.12 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: 1
• Log P: 0.05
• LOG S: -3.28
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 6