4-[(2-butyl-1H-imidazol-4-yl)methyl]-5-methyl-1-(3-methylphenyl)piperazin-2-one

• ChemBase编号: 698510
• 分子式: C20H28N4O
• 平均质量: 340.46252
• 单一同位素质量: 340.22631154
• SMILES: N1(C(=O)CN(C(C1)C)Cc1nc([nH]c1)CCCC)c1cc(ccc1)C
• Canonical SMILES: CCCCc1[nH]cc(n1)CN1CC(=O)N(CC1C)c1cccc(c1)C
• InChI: InChI=1S/C20H28N4O/c1-4-5-9-19-21-11-17(22-19)13-23-14-20(25)24(12-16(23)3)18-8-6-7-15(2)10-18/h6-8,10-11,16H,4-5,9,12-14H2,1-3H3,(H,21,22)
• InChIKey: WTJQMMQTECNTQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-butyl-1H-imidazol-4-yl)methyl]-5-methyl-1-(3-methylphenyl)piperazin-2-one
• IUPAC传统名: 4-[(2-butyl-1H-imidazol-4-yl)methyl]-5-methyl-1-(3-methylphenyl)piperazin-2-one
• 别名: 4-[(2-butyl-1H-imidazol-4-yl)methyl]-5-methyl-1-(3-methylphenyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 13.28628
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0568194
• LogD (pH = 7.4): 3.052349
• Log P: 3.125205
• 摩尔折射率: 100.2717 cm^3
• 极化性: 38.833214 Å^3
• 极化表面积: 52.23 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: 1
• Log P: 2.58
• LOG S: -3.89
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 6