2-(4-{[4-(4-cyanophenyl)-3-oxopiperazin-1-yl]methyl}-2-methoxyphenoxy)acetamide

• ChemBase编号: 378916
• 分子式: C21H22N4O4
• 平均质量: 394.42378
• 单一同位素质量: 394.1641052
• SMILES: N1(C(=O)CN(Cc2cc(c(OCC(=O)N)cc2)OC)CC1)c1ccc(C#N)cc1
• Canonical SMILES: COc1cc(ccc1OCC(=O)N)CN1CCN(C(=O)C1)c1ccc(cc1)C#N
• InChI: InChI=1S/C21H22N4O4/c1-28-19-10-16(4-7-18(19)29-14-20(23)26)12-24-8-9-25(21(27)13-24)17-5-2-15(11-22)3-6-17/h2-7,10H,8-9,12-14H2,1H3,(H2,23,26)
• InChIKey: VJJYAWGXZWCMQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[4-(4-cyanophenyl)-3-oxopiperazin-1-yl]methyl}-2-methoxyphenoxy)acetamide
• IUPAC传统名: 2-(4-{[4-(4-cyanophenyl)-3-oxopiperazin-1-yl]methyl}-2-methoxyphenoxy)acetamide
• 别名: 2-(4-{[4-(4-cyanophenyl)-3-oxo-1-piperazinyl]methyl}-2-methoxyphenoxy)acetamide

理论计算性质

JChem

• Acid pKa: 15.159148
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.4812401
• LogD (pH = 7.4): 0.72702724
• Log P: 0.7312633
• 摩尔折射率: 106.6643 cm^3
• 极化性: 41.057697 Å^3
• 极化表面积: 108.89 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: 6
• 质子供体: 1
• Log P: 0.88
• LOG S: -3.09
• 极化表面积: 108.89 Å^2
• 可自由旋转的化学键: 7