4-({2-[2-(4-ethylpiperazin-1-yl)ethoxy]phenyl}methyl)-3-methylpiperazin-2-one

• ChemBase编号: 467818
• 分子式: C20H32N4O2
• 平均质量: 360.49368
• 单一同位素质量: 360.25252628
• SMILES: N1(C(C(=O)NCC1)C)Cc1c(OCCN2CCN(CC2)CC)cccc1
• Canonical SMILES: CCN1CCN(CC1)CCOc1ccccc1CN1CCNC(=O)C1C
• InChI: InChI=1S/C20H32N4O2/c1-3-22-10-12-23(13-11-22)14-15-26-19-7-5-4-6-18(19)16-24-9-8-21-20(25)17(24)2/h4-7,17H,3,8-16H2,1-2H3,(H,21,25)
• InChIKey: YEFBJSYUZWAYOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({2-[2-(4-ethylpiperazin-1-yl)ethoxy]phenyl}methyl)-3-methylpiperazin-2-one
• IUPAC传统名: 4-({2-[2-(4-ethylpiperazin-1-yl)ethoxy]phenyl}methyl)-3-methylpiperazin-2-one
• 别名: 4-{2-[2-(4-ethylpiperazin-1-yl)ethoxy]benzyl}-3-methylpiperazin-2-one

理论计算性质

JChem

• Acid pKa: 14.116342
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.1330428
• LogD (pH = 7.4): 0.1911794
• Log P: 1.2714994
• 摩尔折射率: 105.2101 cm^3
• 极化性: 41.115433 Å^3
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.2
• LOG S: -2.97
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 7