3-butyl-4-[2-(1H-imidazol-2-yl)benzoyl]-1-methylpiperazin-2-one

• ChemBase编号: 758573
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: N1(C(=O)c2c(c3ncc[nH]3)cccc2)C(C(=O)N(CC1)C)CCCC
• Canonical SMILES: CCCCC1C(=O)N(C)CCN1C(=O)c1ccccc1c1ncc[nH]1
• InChI: InChI=1S/C19H24N4O2/c1-3-4-9-16-19(25)22(2)12-13-23(16)18(24)15-8-6-5-7-14(15)17-20-10-11-21-17/h5-8,10-11,16H,3-4,9,12-13H2,1-2H3,(H,20,21)
• InChIKey: VKUXXLFMALZFSD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.353761
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5394247
• LogD (pH = 7.4): 2.0859075
• Log P: 2.1048303
• 摩尔折射率: 106.9373 cm^3
• 极化性: 37.29648 Å^3
• 极化表面积: 69.3 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: 3
• 质子供体: 1
• Log P: 0.57
• LOG S: -2.17
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 5