1-[4-(2-methoxyphenyl)-2-methylpiperazin-1-yl]-4-(2-methyl-1H-imidazol-1-yl)butan-1-one

• ChemBase编号: 764225
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: N1(C(=O)CCCn2c(ncc2)C)C(CN(c2c(OC)cccc2)CC1)C
• Canonical SMILES: COc1ccccc1N1CCN(C(C1)C)C(=O)CCCn1ccnc1C
• InChI: InChI=1S/C20H28N4O2/c1-16-15-23(18-7-4-5-8-19(18)26-3)13-14-24(16)20(25)9-6-11-22-12-10-21-17(22)2/h4-5,7-8,10,12,16H,6,9,11,13-15H2,1-3H3
• InChIKey: DHXJOAJSKODPKR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.8294574
• LogD (pH = 7.4): 1.5976555
• Log P: 1.842727
• 摩尔折射率: 102.9354 cm^3
• 极化性: 39.2133 Å^3
• 极化表面积: 50.6 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: 3
• 质子供体: 0
• Log P: 1.61
• LOG S: -3.17
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 6