3-butyl-4-{[4-(1H-imidazol-1-yl)phenyl]methyl}-1-methylpiperazin-2-one

• ChemBase编号: 463473
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: C1(=O)C(N(Cc2ccc(n3cncc3)cc2)CCN1C)CCCC
• Canonical SMILES: CCCCC1N(CCN(C1=O)C)Cc1ccc(cc1)n1cncc1
• InChI: InChI=1S/C19H26N4O/c1-3-4-5-18-19(24)21(2)12-13-22(18)14-16-6-8-17(9-7-16)23-11-10-20-15-23/h6-11,15,18H,3-5,12-14H2,1-2H3
• InChIKey: DZACWKMTGTVCNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-butyl-4-{[4-(1H-imidazol-1-yl)phenyl]methyl}-1-methylpiperazin-2-one
• IUPAC传统名: 3-butyl-4-{[4-(imidazol-1-yl)phenyl]methyl}-1-methylpiperazin-2-one
• 别名: 3-butyl-4-[4-(1H-imidazol-1-yl)benzyl]-1-methyl-2-piperazinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.2837335
• LogD (pH = 7.4): 2.296157
• Log P: 2.605099
• 摩尔折射率: 106.5002 cm^3
• 极化性: 37.84444 Å^3
• 极化表面积: 41.37 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: 2.68
• LOG S: -3.87
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6