1-cyclohexyl-4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazin-2-one

• ChemBase编号: 540760
• 分子式: C15H24N4O
• 平均质量: 276.37726
• 单一同位素质量: 276.19501141
• SMILES: N1(C(=O)CN(Cc2n(ccn2)C)CC1)C1CCCCC1
• Canonical SMILES: O=C1CN(CCN1C1CCCCC1)Cc1nccn1C
• InChI: InChI=1S/C15H24N4O/c1-17-8-7-16-14(17)11-18-9-10-19(15(20)12-18)13-5-3-2-4-6-13/h7-8,13H,2-6,9-12H2,1H3
• InChIKey: DJOZUMXQTVBTPD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 5.5): 0.26801723
• LogD (pH = 7.4): 0.82034767
• Log P: 0.83915347
• 摩尔折射率: 78.5246 cm^3
• 极化性: 30.437012 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0

Provided by Chembridge

• Log P: 1.86
• LOG S: -2.81
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 0