1-ethyl-4-[3-(1H-imidazol-2-yl)benzoyl]-2,2-dimethylpiperazine

• ChemBase编号: 591655
• 分子式: C18H24N4O
• 平均质量: 312.40936
• 单一同位素质量: 312.19501141
• SMILES: N1(C(=O)c2cc(c3ncc[nH]3)ccc2)CC(N(CC1)CC)(C)C
• Canonical SMILES: CCN1CCN(CC1(C)C)C(=O)c1cccc(c1)c1ncc[nH]1
• InChI: InChI=1S/C18H24N4O/c1-4-22-11-10-21(13-18(22,2)3)17(23)15-7-5-6-14(12-15)16-19-8-9-20-16/h5-9,12H,4,10-11,13H2,1-3H3,(H,19,20)
• InChIKey: UMPZJTATGXFMKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-4-[3-(1H-imidazol-2-yl)benzoyl]-2,2-dimethylpiperazine
• IUPAC传统名: 1-ethyl-4-[3-(1H-imidazol-2-yl)benzoyl]-2,2-dimethylpiperazine
• 别名: 1-ethyl-4-[3-(1H-imidazol-2-yl)benzoyl]-2,2-dimethylpiperazine

理论计算性质

JChem

• Acid pKa: 12.624115
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.6876588
• LogD (pH = 7.4): 1.6078345
• Log P: 2.0786178
• 摩尔折射率: 102.8419 cm^3
• 极化性: 35.77513 Å^3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.85
• LOG S: -3.06
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 3