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

• ChemBase编号: 376332
• 分子式: C16H28N4O
• 平均质量: 292.41972
• 单一同位素质量: 292.22631154
• SMILES: C1(=O)C(N(Cc2n(ccn2)CCC)CCN1C)CCCC
• Canonical SMILES: CCCCC1N(CCN(C1=O)C)Cc1nccn1CCC
• InChI: InChI=1S/C16H28N4O/c1-4-6-7-14-16(21)18(3)11-12-20(14)13-15-17-8-10-19(15)9-5-2/h8,10,14H,4-7,9,11-13H2,1-3H3
• InChIKey: YKAPJHKHBBGGIM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2508676
• LogD (pH = 7.4): 1.8775902
• Log P: 1.8996372
• 摩尔折射率: 85.0029 cm^3
• 极化性: 33.00453 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.67
• LOG S: -3.61
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 7