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

• ChemBase编号: 517794
• 分子式: C14H24N4O
• 平均质量: 264.36656
• 单一同位素质量: 264.19501141
• SMILES: C1(=O)C(N(Cc2c(nc[nH]2)C)CCN1C)CCCC
• Canonical SMILES: CCCCC1N(CCN(C1=O)C)Cc1[nH]cnc1C
• InChI: InChI=1S/C14H24N4O/c1-4-5-6-13-14(19)17(3)7-8-18(13)9-12-11(2)15-10-16-12/h10,13H,4-9H2,1-3H3,(H,15,16)
• InChIKey: ZDJGSZKNHPZGOR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.05513
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.64553785
• LogD (pH = 7.4): 0.6881619
• Log P: 0.7748357
• 摩尔折射率: 75.9756 cm^3
• 极化性: 29.327206 Å^3
• 极化表面积: 52.23 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: 2.23
• LOG S: -3.03
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 5