4-(1H-imidazol-2-ylmethyl)-3-methyl-1-[(4-methylphenyl)methyl]piperazin-2-one

• ChemBase编号: 556056
• 分子式: C17H22N4O
• 平均质量: 298.38278
• 单一同位素质量: 298.17936134
• SMILES: C1(=O)N(Cc2ccc(cc2)C)CCN(C1C)Cc1ncc[nH]1
• Canonical SMILES: Cc1ccc(cc1)CN1CCN(C(C1=O)C)Cc1ncc[nH]1
• InChI: InChI=1S/C17H22N4O/c1-13-3-5-15(6-4-13)11-21-10-9-20(14(2)17(21)22)12-16-18-7-8-19-16/h3-8,14H,9-12H2,1-2H3,(H,18,19)
• InChIKey: LLVYBVHIGHZJQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1H-imidazol-2-ylmethyl)-3-methyl-1-[(4-methylphenyl)methyl]piperazin-2-one
• IUPAC传统名: 4-(1H-imidazol-2-ylmethyl)-3-methyl-1-[(4-methylphenyl)methyl]piperazin-2-one
• 别名: 4-(1H-imidazol-2-ylmethyl)-3-methyl-1-(4-methylbenzyl)piperazin-2-one

理论计算性质

JChem

• Acid pKa: 12.617895
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9672227
• LogD (pH = 7.4): 1.5965796
• Log P: 1.6228657
• 摩尔折射率: 86.7614 cm^3
• 极化性: 33.3934 Å^3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.98
• LOG S: -3.07
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 4