4-(2-methyl-1H-imidazol-1-yl)-1-[2-methyl-4-(2-methylphenyl)piperazin-1-yl]butan-1-one

• ChemBase编号: 637534
• 分子式: C20H28N4O
• 平均质量: 340.46252
• 单一同位素质量: 340.22631154
• SMILES: N1(C(=O)CCCn2c(ncc2)C)C(CN(c2c(C)cccc2)CC1)C
• Canonical SMILES: CC1CN(CCN1C(=O)CCCn1ccnc1C)c1ccccc1C
• InChI: InChI=1S/C20H28N4O/c1-16-7-4-5-8-19(16)23-13-14-24(17(2)15-23)20(25)9-6-11-22-12-10-21-18(22)3/h4-5,7-8,10,12,17H,6,9,11,13-15H2,1-3H3
• InChIKey: ZQLOEJKTVXBVMP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4924194
• LogD (pH = 7.4): 2.2686448
• Log P: 2.5138195
• 摩尔折射率: 101.5134 cm^3
• 极化性: 38.459156 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.06
• LOG S: -3.44
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5