1-(4-methoxyphenyl)-3-methyl-4-[4-(2-methyl-1H-imidazol-1-yl)butanoyl]piperazin-2-one

• ChemBase编号: 606635
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: C1(=O)N(CCN(C1C)C(=O)CCCn1c(ncc1)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)N1CCN(C(C1=O)C)C(=O)CCCn1ccnc1C
• InChI: InChI=1S/C20H26N4O3/c1-15-20(26)24(17-6-8-18(27-3)9-7-17)14-13-23(15)19(25)5-4-11-22-12-10-21-16(22)2/h6-10,12,15H,4-5,11,13-14H2,1-3H3
• InChIKey: LXGYXBRMYOYCNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methoxyphenyl)-3-methyl-4-[4-(2-methyl-1H-imidazol-1-yl)butanoyl]piperazin-2-one
• IUPAC传统名: 1-(4-methoxyphenyl)-3-methyl-4-[4-(2-methylimidazol-1-yl)butanoyl]piperazin-2-one
• 别名: 1-(4-methoxyphenyl)-3-methyl-4-[4-(2-methyl-1H-imidazol-1-yl)butanoyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 16.325882
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.15140696
• LogD (pH = 7.4): 0.6164358
• Log P: 0.86150265
• 摩尔折射率: 101.9707 cm^3
• 极化性: 39.28245 Å^3
• 极化表面积: 67.67 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: 4
• 质子供体: 0
• Log P: 0.94
• LOG S: -2.7
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 6